REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kyi_1_D DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXA AKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXXGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.559 174.600 -0.068 0.000 1.055 2 S CA 0.000 58.206 58.200 0.010 0.000 1.107 2 S CB 0.000 63.330 63.200 0.216 0.000 0.593 3 E N 0.653 120.686 120.200 -0.278 0.000 2.407 3 E HA 0.563 4.913 4.350 0.000 0.000 0.279 3 E C -0.947 175.457 176.600 -0.327 0.000 1.012 3 E CA -0.491 55.750 56.400 -0.266 0.000 0.800 3 E CB 0.863 30.415 29.700 -0.247 0.000 1.276 3 E HN 0.151 nan 8.360 nan 0.000 0.452 4 M N 0.950 120.433 119.600 -0.195 0.000 2.198 4 M HA 0.196 4.676 4.480 0.000 0.000 0.292 4 M C 0.667 176.842 176.300 -0.209 0.000 1.150 4 M CA 0.537 55.738 55.300 -0.165 0.000 1.168 4 M CB 0.125 32.668 32.600 -0.094 0.000 1.388 4 M HN 0.733 nan 8.290 nan 0.000 0.447 5 T N -2.412 112.046 114.554 -0.160 0.000 2.940 5 T HA 0.443 4.793 4.350 0.000 0.000 0.288 5 T C -2.384 172.271 174.700 -0.074 0.000 1.045 5 T CA -1.926 60.088 62.100 -0.144 0.000 1.018 5 T CB 1.811 70.592 68.868 -0.146 0.000 1.151 5 T HN 0.281 nan 8.240 nan 0.000 0.529 6 P HA -0.105 nan 4.420 nan 0.000 0.213 6 P C 1.683 178.969 177.300 -0.023 0.000 1.176 6 P CA 1.378 64.466 63.100 -0.019 0.000 0.919 6 P CB 0.066 31.764 31.700 -0.003 0.000 0.791 7 R N -0.669 119.815 120.500 -0.027 0.000 2.120 7 R HA -0.164 4.176 4.340 0.000 0.000 0.234 7 R C 2.330 178.611 176.300 -0.032 0.000 1.123 7 R CA 1.328 57.413 56.100 -0.025 0.000 0.975 7 R CB -0.465 29.820 30.300 -0.024 0.000 0.866 7 R HN 0.281 nan 8.270 nan 0.000 0.446 8 E N 0.592 120.766 120.200 -0.043 0.000 2.031 8 E HA -0.171 4.179 4.350 0.000 0.000 0.193 8 E C 1.858 178.434 176.600 -0.041 0.000 0.994 8 E CA 1.298 57.670 56.400 -0.048 0.000 0.800 8 E CB 0.020 29.678 29.700 -0.069 0.000 0.752 8 E HN 0.262 nan 8.360 nan 0.000 0.447 9 I N -0.029 120.518 120.570 -0.038 0.000 2.252 9 I HA -0.235 3.935 4.170 0.000 0.000 0.245 9 I C 2.246 178.350 176.117 -0.021 0.000 1.102 9 I CA 0.589 61.872 61.300 -0.029 0.000 1.385 9 I CB -0.262 37.724 38.000 -0.023 0.000 1.064 9 I HN 0.053 nan 8.210 nan 0.000 0.414 10 V N 0.452 120.355 119.914 -0.018 0.000 2.332 10 V HA -0.293 3.827 4.120 0.000 0.000 0.248 10 V C 2.582 178.663 176.094 -0.021 0.000 1.055 10 V CA 2.182 64.473 62.300 -0.014 0.000 1.038 10 V CB -0.697 31.120 31.823 -0.011 0.000 0.651 10 V HN 0.382 nan 8.190 nan 0.000 0.450 11 S N -0.560 115.124 115.700 -0.027 0.000 2.370 11 S HA -0.253 4.217 4.470 0.000 0.000 0.226 11 S C 2.040 176.611 174.600 -0.047 0.000 1.033 11 S CA 1.765 59.943 58.200 -0.036 0.000 1.011 11 S CB -0.298 62.881 63.200 -0.036 0.000 0.852 11 S HN 0.685 nan 8.310 nan 0.000 0.457 12 E N 1.506 121.685 120.200 -0.035 0.000 2.077 12 E HA -0.053 4.297 4.350 0.000 0.000 0.193 12 E C 1.822 178.427 176.600 0.008 0.000 0.989 12 E CA 1.052 57.438 56.400 -0.024 0.000 0.800 12 E CB -0.373 29.322 29.700 -0.009 0.000 0.746 12 E HN 0.487 nan 8.360 nan 0.000 0.452 13 L N 0.535 121.764 121.223 0.011 0.000 2.156 13 L HA -0.108 4.232 4.340 0.000 0.000 0.208 13 L C 1.693 178.571 176.870 0.013 0.000 1.095 13 L CA 0.959 55.822 54.840 0.038 0.000 0.770 13 L CB -0.386 41.677 42.059 0.006 0.000 0.914 13 L HN 0.093 nan 8.230 nan 0.000 0.439 14 D N 0.117 120.498 120.400 -0.033 0.000 2.309 14 D HA -0.181 4.459 4.640 0.000 0.000 0.212 14 D C 2.050 178.274 176.300 -0.127 0.000 0.968 14 D CA 0.958 54.924 54.000 -0.057 0.000 0.882 14 D CB 0.026 40.794 40.800 -0.053 0.000 0.918 14 D HN 0.467 nan 8.370 nan 0.000 0.503 15 Q N -0.958 118.704 119.800 -0.230 0.000 2.435 15 Q HA -0.070 4.271 4.340 0.000 0.000 0.207 15 Q C 0.823 176.399 176.000 -0.706 0.000 0.956 15 Q CA 0.771 56.240 55.803 -0.557 0.000 0.917 15 Q CB 0.252 28.490 28.738 -0.832 0.000 0.997 15 Q HN 0.498 nan 8.270 nan 0.000 0.497 16 H N -2.288 116.691 119.070 -0.153 0.000 3.266 16 H HA 0.218 4.774 4.556 0.000 0.000 0.246 16 H C -0.598 174.702 175.328 -0.047 0.000 0.998 16 H CA -0.221 55.774 56.048 -0.088 0.000 1.152 16 H CB 1.100 30.812 29.762 -0.083 0.000 1.466 16 H HN -0.046 nan 8.280 nan 0.000 0.481 17 I N 1.742 122.354 120.570 0.070 0.000 2.441 17 I HA 0.196 4.366 4.170 0.000 0.000 0.295 17 I C -0.703 175.426 176.117 0.021 0.000 0.994 17 I CA -0.719 60.608 61.300 0.045 0.000 1.144 17 I CB 1.821 39.841 38.000 0.034 0.000 1.314 17 I HN 0.038 nan 8.210 nan 0.000 0.445 18 I N 4.773 125.360 120.570 0.028 0.000 2.353 18 I HA 0.613 4.783 4.170 0.000 0.000 0.293 18 I C 0.955 177.082 176.117 0.016 0.000 0.992 18 I CA 0.127 61.437 61.300 0.017 0.000 1.268 18 I CB 0.338 38.354 38.000 0.026 0.000 1.387 18 I HN 0.830 nan 8.210 nan 0.000 0.478 19 G N 6.361 115.164 108.800 0.005 0.000 2.562 19 G HA2 -0.228 3.732 3.960 0.000 0.000 0.250 19 G HA3 -0.228 3.732 3.960 0.000 0.000 0.250 19 G C -0.361 174.546 174.900 0.011 0.000 1.269 19 G CA -0.320 44.782 45.100 0.004 0.000 0.919 19 G HN 0.635 nan 8.290 nan 0.000 0.574 20 Q N -2.513 117.295 119.800 0.014 0.000 2.447 20 Q HA -0.181 4.159 4.340 0.000 0.000 0.348 20 Q C 1.437 177.449 176.000 0.019 0.000 1.421 20 Q CA 1.931 57.747 55.803 0.022 0.000 0.978 20 Q CB -2.097 26.660 28.738 0.032 0.000 1.191 20 Q HN 2.084 nan 8.270 nan 0.000 0.371 21 A N 0.905 123.733 122.820 0.013 0.000 1.843 21 A HA -0.148 4.172 4.320 0.000 0.000 0.213 21 A C 1.576 179.169 177.584 0.016 0.000 1.202 21 A CA 1.333 53.377 52.037 0.011 0.000 0.607 21 A CB -0.047 18.956 19.000 0.006 0.000 0.847 21 A HN 0.481 nan 8.150 nan 0.000 0.445 22 D N 0.689 121.100 120.400 0.017 0.000 2.170 22 D HA -0.231 4.409 4.640 0.000 0.000 0.193 22 D C 2.144 178.461 176.300 0.029 0.000 1.004 22 D CA 1.795 55.807 54.000 0.021 0.000 0.860 22 D CB -0.591 40.221 40.800 0.021 0.000 0.931 22 D HN 0.445 nan 8.370 nan 0.000 0.448 23 A N 1.290 124.131 122.820 0.035 0.000 1.865 23 A HA -0.247 4.073 4.320 0.000 0.000 0.217 23 A C 2.154 179.763 177.584 0.041 0.000 1.191 23 A CA 1.942 54.007 52.037 0.047 0.000 0.623 23 A CB -0.514 18.518 19.000 0.053 0.000 0.826 23 A HN 0.167 nan 8.150 nan 0.000 0.444 24 K N -0.912 119.505 120.400 0.029 0.000 2.009 24 K HA -0.173 4.147 4.320 0.000 0.000 0.210 24 K C 2.406 179.019 176.600 0.021 0.000 1.049 24 K CA 1.714 58.013 56.287 0.020 0.000 0.929 24 K CB -0.218 32.288 32.500 0.011 0.000 0.714 24 K HN 0.378 nan 8.250 nan 0.000 0.440 25 R N 0.413 120.925 120.500 0.019 0.000 2.094 25 R HA -0.216 4.124 4.340 0.000 0.000 0.239 25 R C 2.360 178.677 176.300 0.028 0.000 1.137 25 R CA 1.700 57.812 56.100 0.019 0.000 0.943 25 R CB -0.482 29.828 30.300 0.017 0.000 0.850 25 R HN 0.272 nan 8.270 nan 0.000 0.433 26 A N 0.381 123.222 122.820 0.035 0.000 1.859 26 A HA -0.234 4.086 4.320 0.000 0.000 0.218 26 A C 2.270 179.885 177.584 0.052 0.000 1.209 26 A CA 2.529 54.593 52.037 0.044 0.000 0.639 26 A CB -1.216 17.814 19.000 0.051 0.000 0.835 26 A HN 0.334 nan 8.150 nan 0.000 0.450 27 V N -2.319 117.629 119.914 0.055 0.000 2.720 27 V HA -0.031 4.089 4.120 0.000 0.000 0.256 27 V C 2.482 178.603 176.094 0.045 0.000 1.082 27 V CA 1.806 64.142 62.300 0.060 0.000 1.101 27 V CB -1.737 30.120 31.823 0.057 0.000 0.693 27 V HN 0.618 nan 8.190 nan 0.000 0.479 28 A N 2.129 124.969 122.820 0.034 0.000 1.841 28 A HA -0.065 4.255 4.320 0.000 0.000 0.214 28 A C 2.243 179.848 177.584 0.035 0.000 1.195 28 A CA 1.903 53.954 52.037 0.025 0.000 0.611 28 A CB -0.665 18.344 19.000 0.014 0.000 0.835 28 A HN 0.778 nan 8.150 nan 0.000 0.443 29 I N -2.266 118.328 120.570 0.039 0.000 2.567 29 I HA -0.098 4.072 4.170 0.000 0.000 0.257 29 I C 2.129 178.283 176.117 0.062 0.000 1.184 29 I CA 1.479 62.808 61.300 0.049 0.000 1.451 29 I CB -0.279 37.747 38.000 0.044 0.000 1.089 29 I HN 0.229 nan 8.210 nan 0.000 0.441 30 A N 1.873 124.730 122.820 0.062 0.000 1.840 30 A HA -0.108 4.212 4.320 0.000 0.000 0.214 30 A C 2.212 179.843 177.584 0.077 0.000 1.198 30 A CA 1.431 53.511 52.037 0.072 0.000 0.608 30 A CB -0.985 18.060 19.000 0.076 0.000 0.839 30 A HN 0.502 nan 8.150 nan 0.000 0.443 31 L N -0.337 120.927 121.223 0.068 0.000 2.265 31 L HA -0.081 4.260 4.340 0.000 0.000 0.215 31 L C 2.217 179.143 176.870 0.093 0.000 1.117 31 L CA 2.207 57.089 54.840 0.069 0.000 0.782 31 L CB -0.621 41.465 42.059 0.045 0.000 0.914 31 L HN 0.373 nan 8.230 nan 0.000 0.441 32 R N -0.146 120.410 120.500 0.093 0.000 2.093 32 R HA -0.038 4.302 4.340 0.000 0.000 0.224 32 R C 1.934 178.351 176.300 0.196 0.000 1.101 32 R CA 1.196 57.379 56.100 0.138 0.000 0.979 32 R CB -0.682 29.678 30.300 0.099 0.000 0.877 32 R HN 0.387 nan 8.270 nan 0.000 0.441 33 N N 0.498 119.280 118.700 0.136 0.000 2.519 33 N HA -0.134 4.606 4.740 0.000 0.000 0.186 33 N C 1.382 176.955 175.510 0.105 0.000 1.062 33 N CA 0.630 53.749 53.050 0.115 0.000 0.910 33 N CB -0.081 38.456 38.487 0.084 0.000 0.958 33 N HN 0.122 nan 8.380 nan 0.000 0.445 34 R N -0.651 119.924 120.500 0.126 0.000 2.090 34 R HA -0.066 4.274 4.340 0.000 0.000 0.228 34 R C 1.920 178.289 176.300 0.116 0.000 1.110 34 R CA 1.013 57.175 56.100 0.103 0.000 0.973 34 R CB -0.500 29.864 30.300 0.107 0.000 0.869 34 R HN 0.345 nan 8.270 nan 0.000 0.440 35 W N 0.573 121.873 121.300 0.001 0.000 2.453 35 W HA 0.038 4.698 4.660 0.000 0.000 0.289 35 W C 1.596 178.113 176.519 -0.003 0.000 1.215 35 W CA 0.851 58.194 57.345 -0.003 0.000 1.297 35 W CB 0.024 29.484 29.460 -0.000 0.000 1.113 35 W HN -0.066 nan 8.180 nan 0.000 0.551 36 R N 0.487 121.000 120.500 0.021 0.000 2.082 36 R HA -0.159 4.181 4.340 0.000 0.000 0.234 36 R C 1.797 177.935 176.300 -0.270 0.000 1.136 36 R CA 1.590 57.577 56.100 -0.189 0.000 0.935 36 R CB -0.789 29.537 30.300 0.043 0.000 0.842 36 R HN 0.096 nan 8.270 nan 0.000 0.430 37 R N 0.665 121.084 120.500 -0.136 0.000 2.919 37 R HA -0.092 4.248 4.340 0.000 0.000 0.284 37 R C 0.462 176.637 176.300 -0.209 0.000 1.104 37 R CA 0.614 56.633 56.100 -0.136 0.000 1.207 37 R CB 0.220 30.472 30.300 -0.080 0.000 1.162 37 R HN 0.232 nan 8.270 nan 0.000 0.561 38 M N -0.774 118.717 119.600 -0.181 0.000 2.907 38 M HA -0.297 4.183 4.480 0.000 0.000 0.186 38 M C 0.451 176.602 176.300 -0.248 0.000 0.631 38 M CA 1.392 56.581 55.300 -0.185 0.000 0.700 38 M CB -0.886 31.617 32.600 -0.162 0.000 2.523 38 M HN 0.786 nan 8.290 nan 0.000 0.323 39 Q N -0.361 119.262 119.800 -0.294 0.000 2.254 39 Q HA 0.449 4.789 4.340 0.000 0.000 0.259 39 Q C 0.150 176.027 176.000 -0.205 0.000 0.815 39 Q CA 0.195 55.798 55.803 -0.333 0.000 0.961 39 Q CB 0.736 29.131 28.738 -0.571 0.000 1.140 39 Q HN 0.619 nan 8.270 nan 0.000 0.502 40 L N 1.064 122.187 121.223 -0.166 0.000 2.472 40 L HA 0.099 4.439 4.340 0.000 0.000 0.260 40 L C 1.309 178.133 176.870 -0.077 0.000 1.209 40 L CA -0.251 54.527 54.840 -0.104 0.000 0.817 40 L CB 0.295 42.306 42.059 -0.080 0.000 1.106 40 L HN 0.177 nan 8.230 nan 0.000 0.479 41 Q N 1.066 120.835 119.800 -0.051 0.000 1.803 41 Q HA -0.236 4.104 4.340 0.000 0.000 0.284 41 Q C 1.305 177.287 176.000 -0.030 0.000 1.004 41 Q CA 2.716 58.496 55.803 -0.037 0.000 0.889 41 Q CB 0.121 28.844 28.738 -0.024 0.000 0.949 41 Q HN 0.670 nan 8.270 nan 0.000 0.418 42 E N -3.616 116.575 120.200 -0.015 0.000 2.349 42 E HA 0.115 4.465 4.350 0.000 0.000 0.230 42 E C -1.640 174.973 176.600 0.021 0.000 1.073 42 E CA 0.352 56.749 56.400 -0.004 0.000 1.635 42 E CB -0.417 29.276 29.700 -0.012 0.000 3.361 42 E HN 0.254 nan 8.360 nan 0.000 1.066 43 P HA -0.044 nan 4.420 nan 0.000 0.214 43 P C 1.381 178.715 177.300 0.057 0.000 1.162 43 P CA 1.168 64.290 63.100 0.037 0.000 0.879 43 P CB 0.103 31.816 31.700 0.020 0.000 0.786 44 L N -1.240 120.002 121.223 0.031 0.000 2.156 44 L HA -0.092 4.248 4.340 0.000 0.000 0.208 44 L C 2.703 179.592 176.870 0.032 0.000 1.095 44 L CA 0.997 55.854 54.840 0.028 0.000 0.770 44 L CB -0.419 41.643 42.059 0.005 0.000 0.914 44 L HN -0.124 nan 8.230 nan 0.000 0.439 45 R N -0.588 119.924 120.500 0.021 0.000 2.119 45 R HA -0.282 4.058 4.340 0.000 0.000 0.246 45 R C 2.325 178.651 176.300 0.044 0.000 1.146 45 R CA 2.032 58.132 56.100 -0.000 0.000 0.962 45 R CB -0.261 30.030 30.300 -0.015 0.000 0.863 45 R HN 0.344 nan 8.270 nan 0.000 0.442 46 H N 0.026 119.104 119.070 0.013 0.000 2.355 46 H HA 0.067 4.623 4.556 0.000 0.000 0.303 46 H C 1.682 177.100 175.328 0.151 0.000 1.061 46 H CA 1.502 57.605 56.048 0.092 0.000 1.368 46 H CB 0.176 29.982 29.762 0.073 0.000 1.412 46 H HN 0.186 nan 8.280 nan 0.000 0.523 47 E N 0.369 120.622 120.200 0.089 0.000 2.097 47 E HA -0.121 4.229 4.350 0.000 0.000 0.196 47 E C 0.561 177.165 176.600 0.007 0.000 1.000 47 E CA 0.641 57.055 56.400 0.024 0.000 0.804 47 E CB -0.716 29.009 29.700 0.042 0.000 0.740 47 E HN 0.204 nan 8.360 nan 0.000 0.454 48 V N 2.269 122.207 119.914 0.040 0.000 2.572 48 V HA 0.080 4.200 4.120 0.000 0.000 0.291 48 V C 0.163 176.315 176.094 0.097 0.000 1.039 48 V CA 0.424 62.751 62.300 0.046 0.000 1.055 48 V CB 0.944 32.787 31.823 0.035 0.000 0.969 48 V HN 0.351 nan 8.190 nan 0.000 0.482 49 T N 4.699 119.278 114.554 0.042 0.000 2.916 49 T HA 0.685 5.035 4.350 0.000 0.000 0.292 49 T C -2.826 171.906 174.700 0.054 0.000 1.064 49 T CA -1.958 60.155 62.100 0.022 0.000 1.011 49 T CB 1.505 70.314 68.868 -0.098 0.000 1.152 49 T HN 0.510 nan 8.240 nan 0.000 0.510 50 P HA 0.187 nan 4.420 nan 0.000 0.265 50 P C -0.541 176.799 177.300 0.068 0.000 1.187 50 P CA -0.336 62.816 63.100 0.086 0.000 0.766 50 P CB 0.294 32.059 31.700 0.108 0.000 0.820 51 K N 2.951 123.392 120.400 0.069 0.000 2.385 51 K HA 0.230 4.550 4.320 0.000 0.000 0.229 51 K C -0.096 176.547 176.600 0.072 0.000 1.089 51 K CA -0.459 55.862 56.287 0.056 0.000 1.060 51 K CB -0.217 32.311 32.500 0.047 0.000 1.698 51 K HN 0.396 nan 8.250 nan 0.000 0.469 52 N N 1.766 120.519 118.700 0.089 0.000 2.236 52 N HA -0.057 4.683 4.740 0.000 0.000 0.238 52 N C 0.263 175.827 175.510 0.090 0.000 1.244 52 N CA 0.698 53.819 53.050 0.117 0.000 0.848 52 N CB 0.760 39.328 38.487 0.135 0.000 1.094 52 N HN 0.346 nan 8.380 nan 0.000 0.448 53 I N 1.096 121.732 120.570 0.110 0.000 2.530 53 I HA 0.265 4.435 4.170 0.000 0.000 0.297 53 I C -0.475 175.697 176.117 0.091 0.000 1.011 53 I CA -0.917 60.439 61.300 0.095 0.000 1.107 53 I CB 1.895 39.964 38.000 0.114 0.000 1.285 53 I HN 0.208 nan 8.210 nan 0.000 0.436 54 L N 6.954 128.218 121.223 0.068 0.000 2.316 54 L HA 0.538 4.878 4.340 0.000 0.000 0.280 54 L C -0.814 176.108 176.870 0.086 0.000 1.006 54 L CA -0.122 54.760 54.840 0.070 0.000 0.836 54 L CB 1.034 43.111 42.059 0.030 0.000 1.221 54 L HN 0.530 nan 8.230 nan 0.000 0.418 55 M N 6.100 125.777 119.600 0.129 0.000 2.188 55 M HA 0.439 4.919 4.480 0.000 0.000 0.357 55 M C -0.883 175.518 176.300 0.169 0.000 1.204 55 M CA -0.084 55.302 55.300 0.144 0.000 1.095 55 M CB 1.333 34.049 32.600 0.193 0.000 1.604 55 M HN 0.476 nan 8.290 nan 0.000 0.464 56 I N 2.711 123.366 120.570 0.142 0.000 2.420 56 I HA 0.657 4.827 4.170 0.000 0.000 0.282 56 I C 0.101 176.305 176.117 0.146 0.000 1.019 56 I CA -0.298 61.114 61.300 0.186 0.000 1.130 56 I CB 1.644 39.712 38.000 0.112 0.000 1.262 56 I HN 0.804 nan 8.210 nan 0.000 0.454 57 G N 6.381 115.272 108.800 0.151 0.000 2.646 57 G HA2 0.587 4.547 3.960 0.000 0.000 0.291 57 G HA3 0.587 4.547 3.960 0.000 0.000 0.291 57 G C -3.251 171.709 174.900 0.100 0.000 1.445 57 G CA -0.992 44.175 45.100 0.111 0.000 0.814 57 G HN 0.203 nan 8.290 nan 0.000 0.495 58 P HA 0.185 nan 4.420 nan 0.000 0.274 58 P C 0.237 177.578 177.300 0.068 0.000 1.264 58 P CA 0.059 63.197 63.100 0.064 0.000 0.795 58 P CB 0.171 31.902 31.700 0.052 0.000 1.064 59 T N -0.679 113.910 114.554 0.057 0.000 2.902 59 T HA 0.299 4.649 4.350 0.000 0.000 0.301 59 T C 1.108 175.856 174.700 0.080 0.000 1.012 59 T CA 0.916 63.053 62.100 0.062 0.000 1.151 59 T CB -0.887 68.008 68.868 0.046 0.000 0.946 59 T HN 0.840 nan 8.240 nan 0.000 0.542 60 G N 1.932 110.782 108.800 0.084 0.000 2.386 60 G HA2 -0.159 3.801 3.960 0.000 0.000 0.295 60 G HA3 -0.159 3.801 3.960 0.000 0.000 0.295 60 G C 0.460 175.430 174.900 0.116 0.000 0.979 60 G CA 0.186 45.343 45.100 0.094 0.000 1.193 60 G HN 1.455 nan 8.290 nan 0.000 0.508 61 V N -2.534 117.441 119.914 0.102 0.000 3.253 61 V HA 0.726 4.846 4.120 0.000 0.000 0.320 61 V C 1.593 177.737 176.094 0.083 0.000 1.442 61 V CA 0.787 63.145 62.300 0.097 0.000 1.097 61 V CB 0.078 31.948 31.823 0.080 0.000 1.008 61 V HN 2.136 nan 8.190 nan 0.000 0.463 62 G N 0.724 109.570 108.800 0.077 0.000 2.255 62 G HA2 -0.235 3.725 3.960 0.000 0.000 0.196 62 G HA3 -0.235 3.725 3.960 0.000 0.000 0.196 62 G C 0.841 175.765 174.900 0.041 0.000 0.998 62 G CA 0.260 45.391 45.100 0.052 0.000 0.656 62 G HN 0.387 nan 8.290 nan 0.000 0.490 63 K N 0.134 120.586 120.400 0.086 0.000 2.077 63 K HA -0.158 4.162 4.320 0.000 0.000 0.213 63 K C 2.517 179.128 176.600 0.018 0.000 1.051 63 K CA 2.246 58.618 56.287 0.141 0.000 0.929 63 K CB -0.305 32.351 32.500 0.260 0.000 0.715 63 K HN 0.443 nan 8.250 nan 0.000 0.451 64 T N 0.723 115.228 114.554 -0.081 0.000 2.809 64 T HA -0.063 4.287 4.350 0.000 0.000 0.260 64 T C 1.640 176.149 174.700 -0.319 0.000 1.039 64 T CA 0.719 62.586 62.100 -0.388 0.000 1.141 64 T CB -0.057 68.685 68.868 -0.211 0.000 0.869 64 T HN 0.156 nan 8.240 nan 0.000 0.437 65 E N 1.106 121.206 120.200 -0.167 0.000 2.085 65 E HA -0.077 4.273 4.350 0.000 0.000 0.194 65 E C 2.224 178.714 176.600 -0.182 0.000 0.994 65 E CA 0.853 57.157 56.400 -0.160 0.000 0.801 65 E CB -0.397 29.259 29.700 -0.074 0.000 0.743 65 E HN 0.510 nan 8.360 nan 0.000 0.453 66 I N 0.677 121.174 120.570 -0.122 0.000 2.163 66 I HA -0.308 3.862 4.170 0.000 0.000 0.243 66 I C 2.457 178.487 176.117 -0.146 0.000 1.085 66 I CA 1.284 62.529 61.300 -0.093 0.000 1.347 66 I CB -0.377 37.610 38.000 -0.022 0.000 1.044 66 I HN 0.024 nan 8.210 nan 0.000 0.408 67 A N 0.390 123.090 122.820 -0.199 0.000 1.898 67 A HA -0.198 4.122 4.320 0.000 0.000 0.216 67 A C 2.445 179.734 177.584 -0.492 0.000 1.181 67 A CA 1.355 53.267 52.037 -0.208 0.000 0.620 67 A CB -0.558 18.330 19.000 -0.187 0.000 0.819 67 A HN 0.300 nan 8.150 nan 0.000 0.442 68 R N -0.917 119.192 120.500 -0.652 0.000 2.092 68 R HA -0.076 4.264 4.340 0.000 0.000 0.231 68 R C 2.213 178.148 176.300 -0.607 0.000 1.119 68 R CA 0.976 56.520 56.100 -0.926 0.000 0.970 68 R CB -0.097 29.850 30.300 -0.588 0.000 0.864 68 R HN 0.297 nan 8.270 nan 0.000 0.440 69 R N 0.370 120.624 120.500 -0.410 0.000 2.115 69 R HA -0.082 4.258 4.340 0.000 0.000 0.226 69 R C 2.190 178.339 176.300 -0.252 0.000 1.100 69 R CA 0.575 56.473 56.100 -0.338 0.000 0.980 69 R CB -0.776 29.339 30.300 -0.308 0.000 0.875 69 R HN 0.216 nan 8.270 nan 0.000 0.445 70 L N 1.009 122.102 121.223 -0.216 0.000 2.012 70 L HA -0.105 4.235 4.340 0.000 0.000 0.210 70 L C 2.222 179.015 176.870 -0.128 0.000 1.073 70 L CA 2.077 56.842 54.840 -0.126 0.000 0.748 70 L CB -0.679 41.339 42.059 -0.069 0.000 0.891 70 L HN 0.145 nan 8.230 nan 0.000 0.431 71 A N -0.811 121.884 122.820 -0.209 0.000 1.902 71 A HA -0.238 4.082 4.320 0.000 0.000 0.217 71 A C 2.340 179.837 177.584 -0.145 0.000 1.181 71 A CA 1.863 53.806 52.037 -0.156 0.000 0.623 71 A CB -0.619 18.216 19.000 -0.275 0.000 0.818 71 A HN 0.398 nan 8.150 nan 0.000 0.443 72 K N 0.203 120.471 120.400 -0.219 0.000 2.063 72 K HA -0.145 4.175 4.320 0.000 0.000 0.208 72 K C 1.679 178.216 176.600 -0.105 0.000 1.048 72 K CA 1.859 58.047 56.287 -0.165 0.000 0.928 72 K CB -0.638 31.734 32.500 -0.213 0.000 0.713 72 K HN 0.550 nan 8.250 nan 0.000 0.442 73 L N -2.306 118.856 121.223 -0.102 0.000 2.554 73 L HA 0.346 4.686 4.340 0.000 0.000 0.226 73 L C 1.583 178.430 176.870 -0.039 0.000 1.137 73 L CA 1.475 56.279 54.840 -0.060 0.000 0.863 73 L CB -0.294 41.734 42.059 -0.052 0.000 0.985 73 L HN 0.038 nan 8.230 nan 0.000 0.451 74 A N -0.160 122.638 122.820 -0.038 0.000 2.348 74 A HA 0.169 4.489 4.320 0.000 0.000 0.224 74 A C 1.009 178.589 177.584 -0.006 0.000 1.227 74 A CA 0.278 52.307 52.037 -0.013 0.000 0.885 74 A CB -0.670 18.329 19.000 -0.001 0.000 0.933 74 A HN 0.569 nan 8.150 nan 0.000 0.506 75 N N -1.132 117.556 118.700 -0.019 0.000 2.705 75 N HA -0.162 4.578 4.740 0.000 0.000 0.255 75 N C -0.288 175.226 175.510 0.006 0.000 1.008 75 N CA 0.797 53.841 53.050 -0.010 0.000 0.742 75 N CB -1.321 37.163 38.487 -0.005 0.000 0.906 75 N HN 0.795 nan 8.380 nan 0.000 0.541 76 A N 0.666 123.494 122.820 0.014 0.000 2.356 76 A HA 0.783 5.103 4.320 0.000 0.000 0.323 76 A C -2.501 175.126 177.584 0.071 0.000 1.119 76 A CA -1.519 50.542 52.037 0.039 0.000 0.790 76 A CB 1.142 20.171 19.000 0.049 0.000 1.273 76 A HN 0.251 nan 8.150 nan 0.000 0.452 77 P HA 0.326 nan 4.420 nan 0.000 0.267 77 P C -1.071 176.323 177.300 0.156 0.000 1.205 77 P CA 0.527 63.675 63.100 0.079 0.000 0.765 77 P CB 0.106 31.825 31.700 0.031 0.000 0.828 78 F N 4.821 124.761 119.950 -0.017 0.000 2.603 78 F HA 0.764 5.291 4.527 0.000 0.000 0.317 78 F C -1.358 174.448 175.800 0.009 0.000 1.066 78 F CA -1.148 56.846 58.000 -0.011 0.000 0.941 78 F CB 1.502 40.489 39.000 -0.021 0.000 1.291 78 F HN 0.192 nan 8.300 nan 0.000 0.472 79 I N 3.853 123.834 120.570 -0.981 0.000 2.731 79 I HA 0.338 4.508 4.170 0.000 0.000 0.289 79 I C -2.090 173.611 176.117 -0.693 0.000 1.399 79 I CA -0.474 60.483 61.300 -0.572 0.000 1.048 79 I CB 1.897 39.760 38.000 -0.229 0.000 1.345 79 I HN 0.646 nan 8.210 nan 0.000 0.425 80 K N 7.167 127.393 120.400 -0.290 0.000 2.221 80 K HA 0.882 5.202 4.320 0.000 0.000 0.258 80 K C -1.607 175.033 176.600 0.067 0.000 0.944 80 K CA -0.640 55.646 56.287 -0.001 0.000 0.823 80 K CB 1.817 34.443 32.500 0.211 0.000 1.113 80 K HN 0.660 nan 8.250 nan 0.000 0.431 81 V N -0.018 119.957 119.914 0.102 0.000 2.971 81 V HA 0.497 4.617 4.120 0.000 0.000 0.309 81 V C -0.967 175.171 176.094 0.074 0.000 1.130 81 V CA -1.040 61.314 62.300 0.090 0.000 0.964 81 V CB 1.694 33.613 31.823 0.160 0.000 1.029 81 V HN 0.870 nan 8.190 nan 0.000 0.427 82 E N 2.121 122.332 120.200 0.017 0.000 2.313 82 E HA 0.665 5.015 4.350 0.000 0.000 0.276 82 E C 1.091 177.706 176.600 0.026 0.000 1.031 82 E CA 0.513 56.910 56.400 -0.004 0.000 0.857 82 E CB 1.823 31.494 29.700 -0.049 0.000 1.040 82 E HN 0.994 nan 8.360 nan 0.000 0.408 83 A N 2.650 125.501 122.820 0.050 0.000 1.902 83 A HA -0.181 4.139 4.320 0.000 0.000 0.217 83 A C 1.996 179.669 177.584 0.149 0.000 1.181 83 A CA 2.016 54.136 52.037 0.138 0.000 0.623 83 A CB -0.966 18.061 19.000 0.045 0.000 0.818 83 A HN 0.766 nan 8.150 nan 0.000 0.443 84 T N -1.702 112.862 114.554 0.017 0.000 3.051 84 T HA -0.096 4.254 4.350 0.000 0.000 0.269 84 T C 1.591 176.223 174.700 -0.114 0.000 1.127 84 T CA 1.356 63.443 62.100 -0.021 0.000 1.107 84 T CB -0.349 68.492 68.868 -0.044 0.000 0.898 84 T HN 0.562 nan 8.240 nan 0.000 0.517 85 K N 0.661 120.896 120.400 -0.275 0.000 2.442 85 K HA -0.068 4.252 4.320 0.000 0.000 0.199 85 K C 0.039 176.164 176.600 -0.792 0.000 1.044 85 K CA 0.879 56.821 56.287 -0.577 0.000 0.941 85 K CB -0.279 31.733 32.500 -0.815 0.000 0.759 85 K HN 0.549 nan 8.250 nan 0.000 0.472 86 F N 0.075 120.014 119.950 -0.018 0.000 2.735 86 F HA 0.210 4.737 4.527 0.000 0.000 0.304 86 F C 0.514 176.303 175.800 -0.018 0.000 1.119 86 F CA -0.735 57.255 58.000 -0.017 0.000 1.280 86 F CB 0.413 39.403 39.000 -0.017 0.000 0.994 86 F HN -0.245 nan 8.300 nan 0.000 0.520 96 V N 3.758 123.604 119.914 -0.113 0.000 2.591 96 V HA -0.072 4.048 4.120 0.000 0.000 0.249 96 V C 0.907 176.897 176.094 -0.174 0.000 1.053 96 V CA 1.967 64.012 62.300 -0.424 0.000 1.068 96 V CB 0.020 31.512 31.823 -0.552 0.000 0.689 96 V HN 0.707 nan 8.190 nan 0.000 0.462 97 D N 0.182 120.538 120.400 -0.073 0.000 2.351 97 D HA -0.119 4.521 4.640 0.000 0.000 0.216 97 D C 2.292 178.604 176.300 0.020 0.000 0.968 97 D CA 1.390 55.377 54.000 -0.022 0.000 0.899 97 D CB -0.086 40.708 40.800 -0.010 0.000 0.907 97 D HN 0.661 nan 8.370 nan 0.000 0.514 98 S N 0.426 116.157 115.700 0.052 0.000 2.399 98 S HA -0.124 4.346 4.470 0.000 0.000 0.231 98 S C 2.160 176.810 174.600 0.084 0.000 1.022 98 S CA 0.269 58.519 58.200 0.082 0.000 0.983 98 S CB -0.520 62.758 63.200 0.131 0.000 0.803 98 S HN 0.257 nan 8.310 nan 0.000 0.480 99 I N 1.140 121.764 120.570 0.089 0.000 2.194 99 I HA -0.171 3.999 4.170 0.000 0.000 0.246 99 I C 2.084 178.229 176.117 0.047 0.000 1.093 99 I CA 1.217 62.568 61.300 0.085 0.000 1.355 99 I CB -0.323 37.723 38.000 0.077 0.000 1.046 99 I HN 0.327 nan 8.210 nan 0.000 0.413 100 I N 0.041 120.636 120.570 0.042 0.000 2.480 100 I HA -0.156 4.014 4.170 0.000 0.000 0.251 100 I C 2.548 178.689 176.117 0.039 0.000 1.124 100 I CA 1.170 62.490 61.300 0.034 0.000 1.444 100 I CB -1.266 36.759 38.000 0.042 0.000 1.098 100 I HN 0.206 nan 8.210 nan 0.000 0.428 101 R N 0.962 121.490 120.500 0.047 0.000 2.091 101 R HA -0.193 4.147 4.340 0.000 0.000 0.238 101 R C 1.783 178.120 176.300 0.063 0.000 1.136 101 R CA 1.752 57.885 56.100 0.055 0.000 0.959 101 R CB 0.023 30.351 30.300 0.046 0.000 0.856 101 R HN 0.281 nan 8.270 nan 0.000 0.437 102 D N 0.158 120.589 120.400 0.053 0.000 2.149 102 D HA -0.139 4.501 4.640 0.000 0.000 0.201 102 D C 1.712 178.033 176.300 0.035 0.000 0.972 102 D CA 0.639 54.667 54.000 0.047 0.000 0.835 102 D CB -0.120 40.706 40.800 0.043 0.000 0.966 102 D HN 0.143 nan 8.370 nan 0.000 0.476 103 L N 0.596 121.829 121.223 0.017 0.000 2.141 103 L HA -0.094 4.246 4.340 0.000 0.000 0.209 103 L C 1.969 178.847 176.870 0.014 0.000 1.094 103 L CA 1.546 56.383 54.840 -0.004 0.000 0.763 103 L CB -0.598 41.440 42.059 -0.036 0.000 0.908 103 L HN -0.081 nan 8.230 nan 0.000 0.437 104 T N -0.980 113.596 114.554 0.037 0.000 2.857 104 T HA -0.103 4.247 4.350 0.000 0.000 0.266 104 T C 1.452 176.175 174.700 0.038 0.000 1.048 104 T CA 1.189 63.315 62.100 0.043 0.000 1.139 104 T CB -0.259 68.670 68.868 0.102 0.000 0.874 104 T HN 0.347 nan 8.240 nan 0.000 0.455 105 D N 0.970 121.424 120.400 0.090 0.000 2.144 105 D HA -0.073 4.567 4.640 0.000 0.000 0.199 105 D C 2.341 178.663 176.300 0.036 0.000 0.984 105 D CA 0.980 55.040 54.000 0.101 0.000 0.834 105 D CB -0.354 40.512 40.800 0.109 0.000 0.955 105 D HN 0.303 nan 8.370 nan 0.000 0.465 106 S N 0.170 115.889 115.700 0.032 0.000 2.356 106 S HA -0.131 4.339 4.470 0.000 0.000 0.223 106 S C 2.045 176.651 174.600 0.009 0.000 1.032 106 S CA 1.527 59.743 58.200 0.028 0.000 1.005 106 S CB -0.159 63.066 63.200 0.041 0.000 0.867 106 S HN 0.230 nan 8.310 nan 0.000 0.449 107 A N 0.665 123.482 122.820 -0.005 0.000 2.070 107 A HA 0.015 4.335 4.320 0.000 0.000 0.220 107 A C 2.068 179.617 177.584 -0.059 0.000 1.159 107 A CA 1.709 53.733 52.037 -0.022 0.000 0.656 107 A CB -0.607 18.379 19.000 -0.024 0.000 0.800 107 A HN 0.635 nan 8.150 nan 0.000 0.453 108 M N -0.308 119.236 119.600 -0.095 0.000 2.160 108 M HA 0.041 4.521 4.480 0.000 0.000 0.264 108 M C 1.859 178.120 176.300 -0.066 0.000 1.073 108 M CA 1.919 57.130 55.300 -0.148 0.000 1.142 108 M CB -0.324 32.120 32.600 -0.260 0.000 1.358 108 M HN 0.285 nan 8.290 nan 0.000 0.422 109 K N -0.455 119.929 120.400 -0.028 0.000 2.360 109 K HA -0.147 4.173 4.320 0.000 0.000 0.201 109 K C 1.704 178.300 176.600 -0.008 0.000 1.046 109 K CA 0.854 57.137 56.287 -0.007 0.000 0.945 109 K CB -0.142 32.363 32.500 0.009 0.000 0.750 109 K HN 0.288 nan 8.250 nan 0.000 0.464 110 L N -0.041 121.174 121.223 -0.013 0.000 2.034 110 L HA -0.112 4.228 4.340 0.000 0.000 0.203 110 L C 1.955 178.817 176.870 -0.013 0.000 1.074 110 L CA 1.334 56.169 54.840 -0.008 0.000 0.748 110 L CB -0.469 41.588 42.059 -0.003 0.000 0.905 110 L HN -0.117 nan 8.230 nan 0.000 0.439 111 V N -0.152 119.747 119.914 -0.024 0.000 2.407 111 V HA -0.280 3.840 4.120 0.000 0.000 0.248 111 V C 2.746 178.828 176.094 -0.019 0.000 1.055 111 V CA 1.775 64.061 62.300 -0.024 0.000 1.049 111 V CB -0.747 31.054 31.823 -0.038 0.000 0.662 111 V HN 0.458 nan 8.190 nan 0.000 0.455 112 R N 0.444 120.931 120.500 -0.022 0.000 2.097 112 R HA -0.229 4.111 4.340 0.000 0.000 0.236 112 R C 2.314 178.610 176.300 -0.006 0.000 1.135 112 R CA 2.069 58.161 56.100 -0.013 0.000 0.934 112 R CB -0.802 29.492 30.300 -0.010 0.000 0.846 112 R HN 0.448 nan 8.270 nan 0.000 0.431 113 Q N 0.004 119.801 119.800 -0.005 0.000 2.062 113 Q HA -0.207 4.133 4.340 0.000 0.000 0.209 113 Q C 2.138 178.137 176.000 -0.002 0.000 0.996 113 Q CA 2.225 58.027 55.803 -0.002 0.000 0.859 113 Q CB -0.240 28.497 28.738 -0.002 0.000 0.920 113 Q HN 0.400 nan 8.270 nan 0.000 0.415 114 Q N 0.011 119.809 119.800 -0.003 0.000 2.096 114 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 114 Q C 1.606 177.605 176.000 -0.001 0.000 0.982 114 Q CA 1.204 57.006 55.803 -0.002 0.000 0.850 114 Q CB -0.129 28.608 28.738 -0.002 0.000 0.901 114 Q HN 0.461 nan 8.270 nan 0.000 0.422 115 E N 0.205 120.403 120.200 -0.002 0.000 2.481 115 E HA 0.034 4.384 4.350 0.000 0.000 0.195 115 E C 1.980 178.580 176.600 0.000 0.000 1.047 115 E CA 0.058 56.458 56.400 -0.001 0.000 0.867 115 E CB -0.020 29.679 29.700 -0.002 0.000 0.858 115 E HN 0.440 nan 8.360 nan 0.000 0.513 116 I N 1.016 121.586 120.570 0.000 0.000 2.315 116 I HA -0.150 4.020 4.170 0.000 0.000 0.248 116 I C 1.409 177.527 176.117 0.002 0.000 1.117 116 I CA 0.618 61.919 61.300 0.002 0.000 1.404 116 I CB -0.205 37.796 38.000 0.002 0.000 1.071 116 I HN -0.097 nan 8.210 nan 0.000 0.419 117 A N 0.958 123.779 122.820 0.002 0.000 3.046 117 A HA -0.011 4.309 4.320 0.000 0.000 0.259 117 A C 1.411 178.996 177.584 0.002 0.000 1.843 117 A CA 0.448 52.486 52.037 0.002 0.000 1.451 117 A CB -0.480 18.521 19.000 0.002 0.000 1.025 117 A HN 0.206 nan 8.150 nan 0.000 0.625 118 K N 0.334 120.736 120.400 0.002 0.000 2.391 118 K HA 0.204 4.524 4.320 0.000 0.000 0.197 118 K C 0.304 176.906 176.600 0.003 0.000 1.087 118 K CA 0.571 56.859 56.287 0.003 0.000 1.012 118 K CB 0.149 32.651 32.500 0.003 0.000 0.925 118 K HN 0.752 nan 8.250 nan 0.000 0.547 232 A N 0.291 123.113 122.820 0.004 0.000 2.498 232 A HA 0.538 4.859 4.320 0.000 0.000 0.239 232 A C 0.058 177.645 177.584 0.005 0.000 1.068 232 A CA 1.087 53.127 52.037 0.004 0.000 0.766 232 A CB 0.100 19.103 19.000 0.004 0.000 1.003 232 A HN 0.618 nan 8.150 nan 0.000 0.497 233 K N 1.149 121.551 120.400 0.005 0.000 2.587 233 K HA 0.558 4.878 4.320 0.000 0.000 0.256 233 K C -0.939 175.664 176.600 0.005 0.000 0.974 233 K CA -0.232 56.058 56.287 0.005 0.000 0.855 233 K CB 0.839 33.342 32.500 0.005 0.000 1.292 233 K HN 0.730 nan 8.250 nan 0.000 0.444 234 L N 5.145 126.371 121.223 0.005 0.000 5.620 234 L HA 0.149 4.489 4.340 0.000 0.000 0.568 234 L C 0.582 177.456 176.870 0.006 0.000 0.669 234 L CA 0.125 54.968 54.840 0.005 0.000 2.361 234 L CB -0.091 41.970 42.059 0.004 0.000 1.820 234 L HN 0.730 nan 8.230 nan 0.000 0.571 235 I N 0.744 121.318 120.570 0.007 0.000 2.419 235 I HA -0.436 3.734 4.170 0.000 0.000 0.229 235 I C 1.267 177.389 176.117 0.008 0.000 0.948 235 I CA 2.080 63.385 61.300 0.008 0.000 1.247 235 I CB -0.577 37.429 38.000 0.010 0.000 0.956 235 I HN 0.657 nan 8.210 nan 0.000 0.388 236 N N 0.218 118.923 118.700 0.010 0.000 2.671 236 N HA -0.136 4.604 4.740 0.000 0.000 0.261 236 N C -1.504 174.014 175.510 0.013 0.000 1.053 236 N CA 0.503 53.559 53.050 0.010 0.000 0.732 236 N CB -0.434 38.058 38.487 0.008 0.000 0.887 236 N HN 0.198 nan 8.380 nan 0.000 0.546 237 P HA -0.194 nan 4.420 nan 0.000 0.217 237 P C 1.284 178.600 177.300 0.028 0.000 1.158 237 P CA 1.646 64.761 63.100 0.025 0.000 0.887 237 P CB 0.077 31.796 31.700 0.032 0.000 0.792 238 E N -0.465 119.750 120.200 0.026 0.000 2.219 238 E HA -0.257 4.093 4.350 0.000 0.000 0.198 238 E C 1.882 178.495 176.600 0.021 0.000 0.998 238 E CA 1.046 57.461 56.400 0.026 0.000 0.818 238 E CB -0.133 29.580 29.700 0.020 0.000 0.741 238 E HN 0.313 nan 8.360 nan 0.000 0.477 239 E N -0.562 119.646 120.200 0.014 0.000 2.415 239 E HA -0.059 4.291 4.350 0.000 0.000 0.197 239 E C 1.801 178.403 176.600 0.004 0.000 1.007 239 E CA -0.096 56.309 56.400 0.009 0.000 0.890 239 E CB 0.238 29.942 29.700 0.007 0.000 0.891 239 E HN 0.204 nan 8.360 nan 0.000 0.496 240 L N 1.091 122.316 121.223 0.004 0.000 2.209 240 L HA 0.006 4.346 4.340 0.000 0.000 0.207 240 L C 1.794 178.651 176.870 -0.022 0.000 1.094 240 L CA 1.484 56.320 54.840 -0.007 0.000 0.790 240 L CB -0.014 42.043 42.059 -0.003 0.000 0.932 240 L HN -0.079 nan 8.230 nan 0.000 0.447 241 K N -0.872 119.527 120.400 -0.002 0.000 2.007 241 K HA -0.188 4.132 4.320 0.000 0.000 0.206 241 K C 2.016 178.614 176.600 -0.005 0.000 1.047 241 K CA 1.313 57.597 56.287 -0.005 0.000 0.937 241 K CB -0.273 32.273 32.500 0.077 0.000 0.718 241 K HN 0.215 nan 8.250 nan 0.000 0.438 242 Q N 2.062 121.870 119.800 0.012 0.000 2.173 242 Q HA -0.209 4.131 4.340 0.000 0.000 0.208 242 Q C 1.778 177.779 176.000 0.000 0.000 0.989 242 Q CA 1.854 57.664 55.803 0.011 0.000 0.872 242 Q CB -0.036 28.709 28.738 0.012 0.000 0.909 242 Q HN 0.165 nan 8.270 nan 0.000 0.420 243 K N -0.922 119.472 120.400 -0.009 0.000 1.991 243 K HA -0.037 4.283 4.320 0.000 0.000 0.207 243 K C 2.041 178.627 176.600 -0.023 0.000 1.045 243 K CA 1.065 57.344 56.287 -0.013 0.000 0.937 243 K CB -0.411 32.081 32.500 -0.013 0.000 0.720 243 K HN 0.293 nan 8.250 nan 0.000 0.438 244 A N 1.581 124.372 122.820 -0.048 0.000 1.927 244 A HA -0.220 4.100 4.320 0.000 0.000 0.220 244 A C 2.065 179.622 177.584 -0.044 0.000 1.185 244 A CA 1.705 53.701 52.037 -0.069 0.000 0.639 244 A CB -0.825 18.085 19.000 -0.150 0.000 0.820 244 A HN 0.342 nan 8.150 nan 0.000 0.451 245 I N -0.297 120.255 120.570 -0.029 0.000 2.194 245 I HA -0.286 3.884 4.170 0.000 0.000 0.246 245 I C 1.993 178.116 176.117 0.010 0.000 1.093 245 I CA 1.744 63.046 61.300 0.003 0.000 1.355 245 I CB -0.539 37.474 38.000 0.022 0.000 1.046 245 I HN 0.344 nan 8.210 nan 0.000 0.413 246 D N 0.961 121.365 120.400 0.006 0.000 2.117 246 D HA -0.123 4.517 4.640 0.000 0.000 0.198 246 D C 2.287 178.592 176.300 0.009 0.000 0.982 246 D CA 1.496 55.502 54.000 0.010 0.000 0.828 246 D CB -0.042 40.762 40.800 0.005 0.000 0.967 246 D HN 0.336 nan 8.370 nan 0.000 0.464 247 A N 0.956 123.777 122.820 0.001 0.000 1.927 247 A HA -0.200 4.120 4.320 0.000 0.000 0.220 247 A C 2.559 180.148 177.584 0.008 0.000 1.185 247 A CA 1.673 53.712 52.037 0.003 0.000 0.639 247 A CB -0.814 18.183 19.000 -0.006 0.000 0.820 247 A HN 0.157 nan 8.150 nan 0.000 0.451 248 V N -0.348 119.569 119.914 0.005 0.000 2.229 248 V HA -0.248 3.872 4.120 0.000 0.000 0.243 248 V C 2.347 178.450 176.094 0.016 0.000 1.042 248 V CA 2.160 64.463 62.300 0.005 0.000 1.000 248 V CB -1.051 30.776 31.823 0.006 0.000 0.637 248 V HN 0.630 nan 8.190 nan 0.000 0.446 249 E N -0.297 119.923 120.200 0.034 0.000 2.171 249 E HA -0.247 4.103 4.350 0.000 0.000 0.197 249 E C 2.364 179.009 176.600 0.075 0.000 0.997 249 E CA 1.267 57.706 56.400 0.065 0.000 0.810 249 E CB -0.048 29.697 29.700 0.075 0.000 0.738 249 E HN 0.591 nan 8.360 nan 0.000 0.467 250 Q N -0.129 119.695 119.800 0.039 0.000 2.107 250 Q HA 0.031 4.371 4.340 0.000 0.000 0.195 250 Q C 0.983 177.001 176.000 0.031 0.000 0.964 250 Q CA 0.881 56.697 55.803 0.021 0.000 0.833 250 Q CB 0.134 28.875 28.738 0.004 0.000 0.910 250 Q HN 0.345 nan 8.270 nan 0.000 0.465 251 N N 0.410 119.127 118.700 0.027 0.000 2.433 251 N HA 0.209 4.949 4.740 0.000 0.000 0.270 251 N C 0.140 175.664 175.510 0.023 0.000 1.354 251 N CA 0.056 53.124 53.050 0.032 0.000 0.889 251 N CB 1.208 39.716 38.487 0.036 0.000 1.285 251 N HN -0.011 nan 8.380 nan 0.000 0.503 252 G N 0.806 109.606 108.800 0.001 0.000 2.527 252 G HA2 0.537 4.497 3.960 0.000 0.000 0.248 252 G HA3 0.537 4.497 3.960 0.000 0.000 0.248 252 G C -0.284 174.580 174.900 -0.060 0.000 1.231 252 G CA -0.235 44.850 45.100 -0.026 0.000 0.838 252 G HN 0.224 nan 8.290 nan 0.000 0.570 253 I N 1.006 121.553 120.570 -0.038 0.000 2.478 253 I HA 0.225 4.395 4.170 0.000 0.000 0.287 253 I C -0.621 175.395 176.117 -0.169 0.000 1.042 253 I CA -0.790 60.490 61.300 -0.034 0.000 1.067 253 I CB 2.386 40.512 38.000 0.210 0.000 1.233 253 I HN 0.085 nan 8.210 nan 0.000 0.431 254 V N 6.353 126.086 119.914 -0.302 0.000 2.435 254 V HA 0.357 4.477 4.120 0.000 0.000 0.290 254 V C -0.825 175.258 176.094 -0.019 0.000 1.030 254 V CA -0.576 61.561 62.300 -0.270 0.000 0.881 254 V CB 1.908 33.508 31.823 -0.372 0.000 0.983 254 V HN 0.464 nan 8.190 nan 0.000 0.445 255 F N 6.258 126.083 119.950 -0.208 0.000 2.366 255 F HA 0.596 5.123 4.527 0.000 0.000 0.366 255 F C -0.162 175.652 175.800 0.023 0.000 1.096 255 F CA -0.697 57.287 58.000 -0.028 0.000 1.060 255 F CB 0.842 39.853 39.000 0.018 0.000 1.282 255 F HN 0.349 nan 8.300 nan 0.000 0.450 256 I N 5.501 125.843 120.570 -0.379 0.000 2.291 256 I HA 0.121 4.291 4.170 0.000 0.000 0.292 256 I C -0.169 175.672 176.117 -0.461 0.000 1.064 256 I CA -0.225 60.919 61.300 -0.260 0.000 1.269 256 I CB 0.353 38.293 38.000 -0.099 0.000 1.418 256 I HN 0.494 nan 8.210 nan 0.000 0.485 257 D N 5.460 125.685 120.400 -0.292 0.000 2.313 257 D HA 0.092 4.732 4.640 0.000 0.000 0.247 257 D C 0.133 176.372 176.300 -0.101 0.000 1.094 257 D CA 0.079 53.965 54.000 -0.190 0.000 0.925 257 D CB 0.739 41.589 40.800 0.083 0.000 1.188 257 D HN 0.447 nan 8.370 nan 0.000 0.430 258 E N 1.271 121.418 120.200 -0.088 0.000 2.183 258 E HA -0.249 4.101 4.350 0.000 0.000 0.196 258 E C 0.796 177.313 176.600 -0.138 0.000 1.364 258 E CA -0.073 56.260 56.400 -0.110 0.000 0.700 258 E CB -0.771 28.886 29.700 -0.072 0.000 1.106 258 E HN 0.513 nan 8.360 nan 0.000 0.347 259 I N 0.840 121.316 120.570 -0.156 0.000 2.928 259 I HA -0.182 3.988 4.170 0.000 0.000 0.266 259 I C 1.985 177.982 176.117 -0.200 0.000 1.234 259 I CA 1.177 62.406 61.300 -0.118 0.000 1.483 259 I CB 0.029 38.001 38.000 -0.048 0.000 1.097 259 I HN 0.324 nan 8.210 nan 0.000 0.455 260 D N 0.448 120.570 120.400 -0.463 0.000 2.350 260 D HA -0.198 4.442 4.640 0.000 0.000 0.216 260 D C 1.516 177.626 176.300 -0.318 0.000 0.968 260 D CA 0.629 54.208 54.000 -0.701 0.000 0.894 260 D CB -0.248 39.710 40.800 -1.404 0.000 0.909 260 D HN 0.218 nan 8.370 nan 0.000 0.520 261 K N 0.733 121.007 120.400 -0.210 0.000 2.365 261 K HA 0.096 4.416 4.320 0.000 0.000 0.197 261 K C 1.792 178.349 176.600 -0.072 0.000 1.042 261 K CA 0.211 56.426 56.287 -0.120 0.000 0.987 261 K CB 0.161 32.605 32.500 -0.092 0.000 0.779 261 K HN 0.522 nan 8.250 nan 0.000 0.484 262 I N -2.342 118.191 120.570 -0.061 0.000 3.805 262 I HA 0.232 4.402 4.170 0.000 0.000 0.337 262 I C -0.254 175.854 176.117 -0.014 0.000 1.539 262 I CA -0.621 60.664 61.300 -0.024 0.000 1.176 262 I CB -0.159 37.839 38.000 -0.003 0.000 1.248 262 I HN -0.265 nan 8.210 nan 0.000 0.437 263 C N 2.244 121.532 119.300 -0.019 0.000 2.364 263 C HA 0.642 5.102 4.460 0.000 0.000 0.356 263 C C 1.168 176.163 174.990 0.009 0.000 1.201 263 C CA -0.291 58.735 59.018 0.013 0.000 2.227 263 C CB 1.272 29.039 27.740 0.045 0.000 2.387 263 C HN 0.657 nan 8.230 nan 0.000 0.546 264 K N 1.372 121.782 120.400 0.016 0.000 2.484 264 K HA 0.533 4.853 4.320 0.000 0.000 0.280 264 K C -0.039 176.568 176.600 0.012 0.000 1.013 264 K CA 0.715 57.008 56.287 0.010 0.000 1.029 264 K CB -0.490 32.017 32.500 0.010 0.000 0.902 264 K HN 1.216 nan 8.250 nan 0.000 0.481 271 A N -0.581 122.237 122.820 -0.005 0.000 2.236 271 A HA 0.255 4.575 4.320 0.000 0.000 0.214 271 A C 1.470 179.052 177.584 -0.003 0.000 1.287 271 A CA 1.518 53.553 52.037 -0.004 0.000 0.909 271 A CB -0.639 18.359 19.000 -0.004 0.000 0.839 271 A HN 0.690 nan 8.150 nan 0.000 0.486 272 D N -0.290 120.108 120.400 -0.004 0.000 2.354 272 D HA -0.145 4.495 4.640 0.000 0.000 0.216 272 D C 1.691 177.989 176.300 -0.002 0.000 0.970 272 D CA 1.699 55.697 54.000 -0.003 0.000 0.905 272 D CB 0.021 40.819 40.800 -0.003 0.000 0.903 272 D HN 0.402 nan 8.370 nan 0.000 0.508 273 V N -3.433 116.479 119.914 -0.002 0.000 3.052 273 V HA 0.051 4.171 4.120 0.000 0.000 0.254 273 V C 2.154 178.248 176.094 -0.000 0.000 1.100 273 V CA 0.971 63.270 62.300 -0.002 0.000 1.112 273 V CB -0.188 31.633 31.823 -0.003 0.000 0.738 273 V HN 0.002 nan 8.190 nan 0.000 0.469 274 S N 1.839 117.540 115.700 0.002 0.000 2.382 274 S HA -0.156 4.314 4.470 0.000 0.000 0.228 274 S C 2.058 176.666 174.600 0.012 0.000 1.027 274 S CA 2.150 60.354 58.200 0.007 0.000 0.991 274 S CB -0.319 62.885 63.200 0.006 0.000 0.823 274 S HN 0.886 nan 8.310 nan 0.000 0.469 275 R N 1.612 122.116 120.500 0.008 0.000 2.075 275 R HA 0.165 4.505 4.340 0.000 0.000 0.220 275 R C 2.078 178.380 176.300 0.005 0.000 1.118 275 R CA 1.270 57.376 56.100 0.010 0.000 0.986 275 R CB -0.628 29.673 30.300 0.002 0.000 0.884 275 R HN 0.330 nan 8.270 nan 0.000 0.439 276 E N 1.388 121.588 120.200 -0.000 0.000 2.219 276 E HA -0.151 4.199 4.350 0.000 0.000 0.198 276 E C 1.904 178.498 176.600 -0.010 0.000 0.998 276 E CA 1.794 58.191 56.400 -0.005 0.000 0.818 276 E CB -0.409 29.288 29.700 -0.005 0.000 0.741 276 E HN 0.525 nan 8.360 nan 0.000 0.477 277 G N 0.111 108.907 108.800 -0.006 0.000 2.414 277 G HA2 -0.242 3.718 3.960 0.000 0.000 0.215 277 G HA3 -0.242 3.718 3.960 0.000 0.000 0.215 277 G C 1.667 176.557 174.900 -0.017 0.000 1.188 277 G CA 1.010 46.104 45.100 -0.010 0.000 0.783 277 G HN 0.252 nan 8.290 nan 0.000 0.537 278 V N 0.893 120.806 119.914 -0.001 0.000 2.370 278 V HA -0.358 3.762 4.120 0.000 0.000 0.252 278 V C 2.894 178.956 176.094 -0.053 0.000 1.068 278 V CA 2.442 64.738 62.300 -0.008 0.000 1.061 278 V CB -0.812 31.042 31.823 0.053 0.000 0.656 278 V HN 0.470 nan 8.190 nan 0.000 0.455 279 Q N -0.512 119.263 119.800 -0.041 0.000 2.020 279 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 279 Q C 2.577 178.530 176.000 -0.078 0.000 0.982 279 Q CA 1.419 57.187 55.803 -0.058 0.000 0.838 279 Q CB -0.307 28.408 28.738 -0.038 0.000 0.899 279 Q HN 0.528 nan 8.270 nan 0.000 0.423 280 R N 0.870 121.333 120.500 -0.062 0.000 2.127 280 R HA -0.133 4.207 4.340 0.000 0.000 0.238 280 R C 1.506 177.755 176.300 -0.085 0.000 1.134 280 R CA 1.169 57.230 56.100 -0.066 0.000 0.975 280 R CB -0.338 29.933 30.300 -0.047 0.000 0.865 280 R HN 0.425 nan 8.270 nan 0.000 0.447 281 D N 0.475 120.817 120.400 -0.096 0.000 2.224 281 D HA -0.062 4.578 4.640 0.000 0.000 0.205 281 D C 1.950 178.146 176.300 -0.173 0.000 0.965 281 D CA 0.688 54.613 54.000 -0.126 0.000 0.852 281 D CB 0.120 40.839 40.800 -0.135 0.000 0.947 281 D HN 0.210 nan 8.370 nan 0.000 0.494 282 L N 0.412 121.523 121.223 -0.186 0.000 2.270 282 L HA -0.016 4.324 4.340 0.000 0.000 0.210 282 L C 2.473 179.206 176.870 -0.227 0.000 1.104 282 L CA 0.066 54.770 54.840 -0.226 0.000 0.804 282 L CB -0.101 41.824 42.059 -0.223 0.000 0.937 282 L HN -0.002 nan 8.230 nan 0.000 0.450 283 L N 0.211 121.327 121.223 -0.178 0.000 1.976 283 L HA -0.267 4.073 4.340 0.000 0.000 0.223 283 L C -0.100 176.670 176.870 -0.166 0.000 1.081 283 L CA 2.133 56.873 54.840 -0.167 0.000 0.784 283 L CB -1.791 40.199 42.059 -0.116 0.000 0.896 283 L HN 0.201 nan 8.230 nan 0.000 0.438 284 P HA -0.242 nan 4.420 nan 0.000 0.218 284 P C 1.687 178.931 177.300 -0.094 0.000 1.165 284 P CA 1.587 64.631 63.100 -0.093 0.000 0.922 284 P CB 0.001 31.656 31.700 -0.075 0.000 0.794 285 L N -1.361 119.795 121.223 -0.111 0.000 1.989 285 L HA -0.166 4.174 4.340 0.000 0.000 0.211 285 L C 2.559 179.332 176.870 -0.162 0.000 1.071 285 L CA 1.826 56.642 54.840 -0.040 0.000 0.749 285 L CB -1.657 40.413 42.059 0.019 0.000 0.890 285 L HN -0.144 nan 8.230 nan 0.000 0.431 286 V N -0.698 118.893 119.914 -0.538 0.000 2.295 286 V HA -0.295 3.825 4.120 0.000 0.000 0.246 286 V C 2.394 178.327 176.094 -0.268 0.000 1.049 286 V CA 1.870 63.748 62.300 -0.702 0.000 1.024 286 V CB -0.461 30.956 31.823 -0.676 0.000 0.648 286 V HN 0.501 nan 8.190 nan 0.000 0.447 287 E N -0.342 119.744 120.200 -0.190 0.000 2.511 287 E HA 0.202 4.552 4.350 0.000 0.000 0.196 287 E C 0.827 177.378 176.600 -0.081 0.000 1.066 287 E CA 0.452 56.782 56.400 -0.116 0.000 0.871 287 E CB -0.010 29.630 29.700 -0.100 0.000 0.863 287 E HN 0.643 nan 8.360 nan 0.000 0.520 288 G N 0.806 109.570 108.800 -0.059 0.000 3.421 288 G HA2 -0.158 3.802 3.960 0.000 0.000 0.656 288 G HA3 -0.158 3.802 3.960 0.000 0.000 0.656 288 G C -0.218 174.671 174.900 -0.018 0.000 1.007 288 G CA 0.101 45.183 45.100 -0.030 0.000 0.811 288 G HN 0.382 nan 8.290 nan 0.000 0.433 289 S N 0.314 116.018 115.700 0.006 0.000 2.843 289 S HA 0.915 5.385 4.470 0.000 0.000 0.301 289 S C -0.302 174.313 174.600 0.025 0.000 1.206 289 S CA 0.032 58.236 58.200 0.008 0.000 0.875 289 S CB 2.123 65.319 63.200 -0.008 0.000 1.248 289 S HN 1.330 nan 8.310 nan 0.000 0.555 290 T N 1.050 115.617 114.554 0.021 0.000 2.887 290 T HA 0.795 5.145 4.350 0.000 0.000 0.288 290 T C -0.721 173.992 174.700 0.022 0.000 1.021 290 T CA -0.379 61.738 62.100 0.028 0.000 1.000 290 T CB 1.346 70.231 68.868 0.028 0.000 1.034 290 T HN 1.576 nan 8.240 nan 0.000 0.467 291 V N -0.403 119.527 119.914 0.027 0.000 2.971 291 V HA 0.886 5.006 4.120 0.000 0.000 0.309 291 V C -0.381 175.729 176.094 0.026 0.000 1.130 291 V CA -0.857 61.456 62.300 0.022 0.000 0.964 291 V CB 2.026 33.862 31.823 0.022 0.000 1.029 291 V HN 0.806 nan 8.190 nan 0.000 0.427 292 S N 2.636 118.348 115.700 0.020 0.000 2.480 292 S HA 0.787 5.257 4.470 0.000 0.000 0.286 292 S C 0.117 174.730 174.600 0.021 0.000 1.180 292 S CA 0.329 58.541 58.200 0.021 0.000 1.075 292 S CB 0.690 63.897 63.200 0.012 0.000 0.996 292 S HN 1.643 nan 8.310 nan 0.000 0.487 293 T N 1.032 115.604 114.554 0.029 0.000 2.942 293 T HA 0.445 4.795 4.350 0.000 0.000 0.289 293 T C 0.730 175.414 174.700 -0.026 0.000 1.044 293 T CA -1.005 61.111 62.100 0.025 0.000 1.023 293 T CB 1.167 70.088 68.868 0.088 0.000 1.123 293 T HN 0.687 nan 8.240 nan 0.000 0.512 294 K N -0.243 120.084 120.400 -0.121 0.000 2.643 294 K HA -0.037 4.283 4.320 0.000 0.000 0.193 294 K C 0.469 176.845 176.600 -0.373 0.000 1.027 294 K CA 0.750 56.891 56.287 -0.243 0.000 1.033 294 K CB -0.340 31.975 32.500 -0.309 0.000 0.827 294 K HN 0.643 nan 8.250 nan 0.000 0.500 295 H N -0.420 118.657 119.070 0.012 0.000 3.170 295 H HA 0.265 4.821 4.556 0.000 0.000 0.264 295 H C 0.857 176.192 175.328 0.012 0.000 1.113 295 H CA 0.581 56.636 56.048 0.012 0.000 1.194 295 H CB 1.576 31.346 29.762 0.013 0.000 1.553 295 H HN 0.462 nan 8.280 nan 0.000 0.538 296 G N 0.679 109.537 108.800 0.096 0.000 2.325 296 G HA2 -0.011 3.949 3.960 0.000 0.000 0.285 296 G HA3 -0.011 3.949 3.960 0.000 0.000 0.285 296 G C -1.176 173.757 174.900 0.055 0.000 1.303 296 G CA -0.892 44.247 45.100 0.065 0.000 0.970 296 G HN -0.069 nan 8.290 nan 0.000 0.490 297 M N 1.029 120.656 119.600 0.044 0.000 2.233 297 M HA 0.593 5.073 4.480 0.000 0.000 0.355 297 M C 0.517 176.845 176.300 0.047 0.000 1.191 297 M CA -0.763 54.561 55.300 0.040 0.000 1.101 297 M CB 0.666 33.285 32.600 0.031 0.000 1.592 297 M HN 1.319 nan 8.290 nan 0.000 0.461 298 V N 1.215 121.158 119.914 0.048 0.000 2.914 298 V HA 0.680 4.800 4.120 0.000 0.000 0.314 298 V C -0.675 175.452 176.094 0.056 0.000 1.084 298 V CA -1.014 61.317 62.300 0.052 0.000 0.963 298 V CB 2.392 34.245 31.823 0.052 0.000 1.025 298 V HN 0.814 nan 8.190 nan 0.000 0.432 299 K N 2.063 122.504 120.400 0.069 0.000 2.206 299 K HA 0.433 4.753 4.320 0.000 0.000 0.264 299 K C 0.647 177.294 176.600 0.078 0.000 0.967 299 K CA 0.057 56.389 56.287 0.076 0.000 0.844 299 K CB 1.887 34.450 32.500 0.104 0.000 1.099 299 K HN 0.943 nan 8.250 nan 0.000 0.441 300 T N -1.841 112.758 114.554 0.074 0.000 3.194 300 T HA -0.013 4.337 4.350 0.000 0.000 0.251 300 T C 0.661 175.409 174.700 0.081 0.000 1.132 300 T CA 0.413 62.575 62.100 0.105 0.000 1.028 300 T CB -0.187 68.782 68.868 0.169 0.000 0.976 300 T HN 0.397 nan 8.240 nan 0.000 0.535 301 D N 1.734 122.135 120.400 0.001 0.000 2.158 301 D HA -0.107 4.533 4.640 0.000 0.000 0.197 301 D C 1.033 177.093 176.300 -0.399 0.000 0.995 301 D CA 1.281 55.167 54.000 -0.191 0.000 0.846 301 D CB -0.170 40.487 40.800 -0.238 0.000 0.941 301 D HN 0.670 nan 8.370 nan 0.000 0.456 302 H N -1.207 117.883 119.070 0.033 0.000 2.512 302 H HA 0.248 4.804 4.556 0.000 0.000 0.276 302 H C -0.234 175.096 175.328 0.004 0.000 1.126 302 H CA -0.543 55.515 56.048 0.017 0.000 1.060 302 H CB 0.531 30.294 29.762 0.002 0.000 1.646 302 H HN -0.017 nan 8.280 nan 0.000 0.571 303 I N 1.978 122.571 120.570 0.039 0.000 2.496 303 I HA -0.004 4.166 4.170 0.000 0.000 0.285 303 I C 0.218 176.222 176.117 -0.188 0.000 1.080 303 I CA -0.650 60.562 61.300 -0.147 0.000 1.404 303 I CB 0.678 38.461 38.000 -0.362 0.000 1.403 303 I HN 0.170 nan 8.210 nan 0.000 0.539 304 L N 8.083 129.196 121.223 -0.184 0.000 2.260 304 L HA 0.442 4.782 4.340 0.000 0.000 0.289 304 L C -0.999 175.774 176.870 -0.162 0.000 1.057 304 L CA 0.296 55.103 54.840 -0.054 0.000 0.811 304 L CB 0.152 42.225 42.059 0.025 0.000 1.184 304 L HN 0.188 nan 8.230 nan 0.000 0.429 305 F N 5.762 125.740 119.950 0.045 0.000 2.399 305 F HA 0.572 5.099 4.527 0.000 0.000 0.334 305 F C 0.192 176.027 175.800 0.058 0.000 1.097 305 F CA -0.367 57.654 58.000 0.036 0.000 1.076 305 F CB 1.257 40.254 39.000 -0.005 0.000 1.162 305 F HN 0.276 nan 8.300 nan 0.000 0.495 306 I N 2.926 123.644 120.570 0.245 0.000 2.468 306 I HA 0.515 4.685 4.170 0.000 0.000 0.284 306 I C -0.663 175.442 176.117 -0.020 0.000 1.038 306 I CA -0.682 60.735 61.300 0.195 0.000 1.083 306 I CB 1.519 39.745 38.000 0.376 0.000 1.223 306 I HN 0.662 nan 8.210 nan 0.000 0.443 307 A N 4.709 127.509 122.820 -0.032 0.000 2.324 307 A HA 0.853 5.173 4.320 0.000 0.000 0.330 307 A C -0.111 177.407 177.584 -0.109 0.000 1.165 307 A CA -0.435 51.507 52.037 -0.158 0.000 0.813 307 A CB 1.241 20.215 19.000 -0.044 0.000 1.197 307 A HN 0.699 nan 8.150 nan 0.000 0.484 308 S N 0.737 116.309 115.700 -0.213 0.000 2.600 308 S HA 0.947 5.417 4.470 0.000 0.000 0.300 308 S C -0.150 174.455 174.600 0.009 0.000 1.087 308 S CA -0.153 58.042 58.200 -0.008 0.000 0.965 308 S CB 1.873 65.115 63.200 0.069 0.000 1.089 308 S HN 2.079 nan 8.310 nan 0.000 0.496 309 G N -0.794 108.065 108.800 0.097 0.000 2.632 309 G HA2 0.649 4.609 3.960 0.000 0.000 0.292 309 G HA3 0.649 4.609 3.960 0.000 0.000 0.292 309 G C 0.098 175.022 174.900 0.040 0.000 1.465 309 G CA -0.240 44.796 45.100 -0.107 0.000 0.824 309 G HN 1.090 nan 8.290 nan 0.000 0.509 310 A N 0.168 122.923 122.820 -0.108 0.000 1.911 310 A HA 0.559 4.879 4.320 0.000 0.000 0.212 310 A C 0.939 178.611 177.584 0.146 0.000 1.189 310 A CA 0.808 52.866 52.037 0.034 0.000 0.639 310 A CB -0.537 18.452 19.000 -0.017 0.000 0.839 310 A HN 1.495 nan 8.150 nan 0.000 0.449 311 F N -0.342 119.613 119.950 0.009 0.000 2.905 311 F HA -0.264 4.263 4.527 0.000 0.000 0.291 311 F C 1.244 177.046 175.800 0.005 0.000 1.002 311 F CA 0.988 58.990 58.000 0.004 0.000 0.978 311 F CB -2.143 36.860 39.000 0.004 0.000 1.036 311 F HN 0.446 nan 8.300 nan 0.000 0.820 312 Q N -0.261 119.587 119.800 0.081 0.000 2.123 312 Q HA -0.034 4.306 4.340 0.000 0.000 0.196 312 Q C 2.126 178.162 176.000 0.060 0.000 0.958 312 Q CA 1.734 57.574 55.803 0.062 0.000 0.841 312 Q CB 0.014 28.766 28.738 0.023 0.000 0.915 312 Q HN 0.633 nan 8.270 nan 0.000 0.455 313 V N -2.164 117.777 119.914 0.046 0.000 2.788 313 V HA 0.346 4.466 4.120 0.000 0.000 0.241 313 V C 0.972 177.109 176.094 0.071 0.000 1.083 313 V CA 0.215 62.540 62.300 0.042 0.000 1.103 313 V CB -0.520 31.312 31.823 0.015 0.000 0.800 313 V HN 0.135 nan 8.190 nan 0.000 0.476 314 A N 1.046 123.927 122.820 0.100 0.000 2.316 314 A HA 0.719 5.039 4.320 0.000 0.000 0.284 314 A C 0.221 178.001 177.584 0.327 0.000 1.115 314 A CA -0.528 51.611 52.037 0.170 0.000 0.812 314 A CB 0.407 19.493 19.000 0.142 0.000 1.064 314 A HN 0.582 nan 8.150 nan 0.000 0.489 315 R N 1.493 122.120 120.500 0.213 0.000 2.643 315 R HA 0.391 4.732 4.340 0.000 0.000 0.272 315 R C -2.023 174.260 176.300 -0.028 0.000 0.995 315 R CA -1.720 54.424 56.100 0.073 0.000 1.032 315 R CB 0.756 31.058 30.300 0.003 0.000 1.126 315 R HN 0.394 nan 8.270 nan 0.000 0.505 316 P HA -0.143 nan 4.420 nan 0.000 0.220 316 P C 0.572 177.793 177.300 -0.131 0.000 1.148 316 P CA 1.186 63.999 63.100 -0.478 0.000 0.803 316 P CB 0.240 31.559 31.700 -0.634 0.000 0.782 317 S N -1.840 113.799 115.700 -0.101 0.000 2.653 317 S HA -0.060 4.410 4.470 0.000 0.000 0.233 317 S C 0.954 175.549 174.600 -0.008 0.000 0.970 317 S CA 0.734 58.905 58.200 -0.048 0.000 0.947 317 S CB -0.901 62.271 63.200 -0.046 0.000 0.771 317 S HN 0.065 nan 8.310 nan 0.000 0.538 318 D N 0.783 121.199 120.400 0.027 0.000 2.369 318 D HA 0.354 4.994 4.640 0.000 0.000 0.211 318 D C 0.254 176.585 176.300 0.051 0.000 1.077 318 D CA -0.036 53.992 54.000 0.048 0.000 0.842 318 D CB 0.133 40.981 40.800 0.081 0.000 0.947 318 D HN 0.405 nan 8.370 nan 0.000 0.509 319 L N 0.926 122.178 121.223 0.049 0.000 2.468 319 L HA 0.341 4.681 4.340 0.000 0.000 0.254 319 L C 0.865 177.740 176.870 0.007 0.000 1.171 319 L CA -1.038 53.825 54.840 0.038 0.000 0.809 319 L CB 0.731 42.815 42.059 0.041 0.000 1.155 319 L HN -0.013 nan 8.230 nan 0.000 0.473 320 I N -1.749 118.818 120.570 -0.005 0.000 2.634 320 I HA 0.137 4.307 4.170 0.000 0.000 0.284 320 I C -1.899 174.204 176.117 -0.024 0.000 1.124 320 I CA -1.530 59.760 61.300 -0.017 0.000 1.417 320 I CB 0.296 38.281 38.000 -0.025 0.000 1.396 320 I HN 0.394 nan 8.210 nan 0.000 0.571 321 P HA -0.192 nan 4.420 nan 0.000 0.214 321 P C 1.168 178.447 177.300 -0.035 0.000 1.163 321 P CA 1.618 64.701 63.100 -0.027 0.000 0.889 321 P CB 0.123 31.809 31.700 -0.024 0.000 0.790 322 E N -1.025 119.153 120.200 -0.038 0.000 2.164 322 E HA -0.220 4.130 4.350 0.000 0.000 0.206 322 E C 1.832 178.397 176.600 -0.059 0.000 1.032 322 E CA 1.231 57.602 56.400 -0.047 0.000 0.832 322 E CB -1.096 28.574 29.700 -0.050 0.000 0.742 322 E HN 0.172 nan 8.360 nan 0.000 0.460 323 L N 0.096 121.282 121.223 -0.060 0.000 2.249 323 L HA 0.017 4.357 4.340 0.000 0.000 0.207 323 L C 2.139 178.975 176.870 -0.056 0.000 1.090 323 L CA 1.304 56.101 54.840 -0.073 0.000 0.802 323 L CB -0.257 41.758 42.059 -0.074 0.000 0.947 323 L HN 0.104 nan 8.230 nan 0.000 0.453 324 Q N -0.889 118.886 119.800 -0.041 0.000 2.437 324 Q HA -0.085 4.255 4.340 0.000 0.000 0.210 324 Q C 1.534 177.511 176.000 -0.038 0.000 0.972 324 Q CA 1.271 57.051 55.803 -0.037 0.000 0.903 324 Q CB -0.109 28.609 28.738 -0.033 0.000 0.967 324 Q HN 0.552 nan 8.270 nan 0.000 0.486 325 G N -0.194 108.582 108.800 -0.040 0.000 2.762 325 G HA2 -0.018 3.942 3.960 0.000 0.000 0.209 325 G HA3 -0.018 3.942 3.960 0.000 0.000 0.209 325 G C 1.307 176.185 174.900 -0.037 0.000 1.134 325 G CA -0.322 44.757 45.100 -0.036 0.000 0.781 325 G HN 0.077 nan 8.290 nan 0.000 0.528 326 R N 0.052 120.522 120.500 -0.050 0.000 2.310 326 R HA 0.254 4.594 4.340 0.000 0.000 0.202 326 R C 0.231 176.510 176.300 -0.036 0.000 0.933 326 R CA 0.078 56.144 56.100 -0.056 0.000 1.054 326 R CB -0.094 30.148 30.300 -0.098 0.000 0.985 326 R HN 0.309 nan 8.270 nan 0.000 0.489 327 L N 1.665 122.871 121.223 -0.029 0.000 2.599 327 L HA 0.273 4.613 4.340 0.000 0.000 0.241 327 L C -1.772 175.092 176.870 -0.009 0.000 1.207 327 L CA -1.531 53.303 54.840 -0.009 0.000 0.987 327 L CB 1.506 43.558 42.059 -0.012 0.000 1.318 327 L HN -0.192 nan 8.230 nan 0.000 0.458 328 P HA -0.096 nan 4.420 nan 0.000 0.214 328 P C 0.623 177.923 177.300 0.001 0.000 1.162 328 P CA 1.059 64.158 63.100 -0.002 0.000 0.879 328 P CB 0.380 32.084 31.700 0.006 0.000 0.786 329 I N 1.067 121.646 120.570 0.015 0.000 2.363 329 I HA 0.104 4.274 4.170 0.000 0.000 0.292 329 I C 0.450 176.575 176.117 0.014 0.000 1.075 329 I CA -0.382 60.929 61.300 0.019 0.000 1.333 329 I CB 0.243 38.264 38.000 0.037 0.000 1.415 329 I HN -0.143 nan 8.210 nan 0.000 0.502 330 R N 6.122 126.622 120.500 -0.001 0.000 2.338 330 R HA 0.604 4.944 4.340 0.000 0.000 0.317 330 R C -0.825 175.476 176.300 0.002 0.000 0.968 330 R CA -0.786 55.306 56.100 -0.013 0.000 0.849 330 R CB 2.067 32.337 30.300 -0.050 0.000 1.128 330 R HN 0.427 nan 8.270 nan 0.000 0.448 331 V N 1.526 121.452 119.914 0.020 0.000 2.709 331 V HA 0.412 4.532 4.120 0.000 0.000 0.308 331 V C -0.730 175.386 176.094 0.037 0.000 1.062 331 V CA -0.766 61.551 62.300 0.029 0.000 0.901 331 V CB 2.298 34.148 31.823 0.044 0.000 1.003 331 V HN 0.843 nan 8.190 nan 0.000 0.425 332 E N 4.342 124.560 120.200 0.030 0.000 2.191 332 E HA 0.622 4.972 4.350 0.000 0.000 0.278 332 E C -1.574 175.053 176.600 0.046 0.000 0.972 332 E CA -0.687 55.736 56.400 0.038 0.000 0.804 332 E CB 1.703 31.417 29.700 0.023 0.000 1.110 332 E HN 0.690 nan 8.360 nan 0.000 0.394 333 L N 2.995 124.254 121.223 0.060 0.000 2.325 333 L HA 0.386 4.726 4.340 0.000 0.000 0.278 333 L C 0.275 177.174 176.870 0.048 0.000 1.023 333 L CA -0.435 54.439 54.840 0.056 0.000 0.811 333 L CB 1.849 43.951 42.059 0.072 0.000 1.249 333 L HN 0.642 nan 8.230 nan 0.000 0.431 334 T N -0.323 114.253 114.554 0.036 0.000 2.899 334 T HA 0.774 5.124 4.350 0.000 0.000 0.284 334 T C 0.176 174.891 174.700 0.025 0.000 1.004 334 T CA -0.769 61.346 62.100 0.026 0.000 1.043 334 T CB 1.331 70.206 68.868 0.012 0.000 1.013 334 T HN 0.703 nan 8.240 nan 0.000 0.518 335 A N 1.936 124.769 122.820 0.021 0.000 2.351 335 A HA 0.563 4.883 4.320 0.000 0.000 0.257 335 A C -0.081 177.493 177.584 -0.017 0.000 1.087 335 A CA -0.699 51.348 52.037 0.018 0.000 0.798 335 A CB -0.178 18.838 19.000 0.026 0.000 1.033 335 A HN 0.707 nan 8.150 nan 0.000 0.488 336 L N 1.721 122.909 121.223 -0.058 0.000 2.326 336 L HA 0.402 4.742 4.340 0.000 0.000 0.278 336 L C 1.082 177.779 176.870 -0.289 0.000 1.092 336 L CA 0.571 55.288 54.840 -0.204 0.000 0.810 336 L CB 1.060 42.961 42.059 -0.264 0.000 1.153 336 L HN 0.886 nan 8.230 nan 0.000 0.439 337 S N 2.133 117.649 115.700 -0.306 0.000 2.722 337 S HA 0.687 5.157 4.470 0.000 0.000 0.292 337 S C 1.191 175.488 174.600 -0.504 0.000 1.135 337 S CA -0.125 57.897 58.200 -0.296 0.000 1.003 337 S CB 1.352 64.409 63.200 -0.238 0.000 1.067 337 S HN 0.717 nan 8.310 nan 0.000 0.546 338 A N 1.750 124.157 122.820 -0.689 0.000 1.884 338 A HA -0.007 4.313 4.320 0.000 0.000 0.219 338 A C 2.468 179.953 177.584 -0.164 0.000 1.197 338 A CA 2.581 54.389 52.037 -0.382 0.000 0.637 338 A CB -1.923 16.761 19.000 -0.527 0.000 0.827 338 A HN 1.576 nan 8.150 nan 0.000 0.450 339 A N -0.359 122.338 122.820 -0.206 0.000 1.917 339 A HA -0.263 4.057 4.320 0.000 0.000 0.219 339 A C 1.809 179.349 177.584 -0.074 0.000 1.182 339 A CA 2.063 54.033 52.037 -0.112 0.000 0.633 339 A CB -0.687 18.243 19.000 -0.117 0.000 0.819 339 A HN 0.573 nan 8.150 nan 0.000 0.448 340 D N -1.023 119.300 120.400 -0.129 0.000 2.117 340 D HA -0.103 4.537 4.640 0.000 0.000 0.198 340 D C 1.675 177.995 176.300 0.034 0.000 0.982 340 D CA 1.015 54.964 54.000 -0.085 0.000 0.828 340 D CB -0.372 40.333 40.800 -0.158 0.000 0.967 340 D HN 0.401 nan 8.370 nan 0.000 0.464 341 F N 1.900 121.857 119.950 0.012 0.000 2.095 341 F HA -0.113 4.414 4.527 0.000 0.000 0.298 341 F C 2.431 178.221 175.800 -0.017 0.000 1.104 341 F CA 0.674 58.683 58.000 0.014 0.000 1.232 341 F CB -0.994 38.031 39.000 0.042 0.000 0.987 341 F HN 0.002 nan 8.300 nan 0.000 0.475 342 E N -0.318 119.989 120.200 0.177 0.000 2.147 342 E HA -0.268 4.082 4.350 0.000 0.000 0.199 342 E C 2.290 178.913 176.600 0.039 0.000 1.005 342 E CA 1.608 58.051 56.400 0.071 0.000 0.810 342 E CB -0.158 29.561 29.700 0.032 0.000 0.736 342 E HN 0.442 nan 8.360 nan 0.000 0.460 343 R N -0.032 120.495 120.500 0.045 0.000 2.080 343 R HA 0.063 4.403 4.340 0.000 0.000 0.222 343 R C 2.450 178.768 176.300 0.030 0.000 1.107 343 R CA 0.633 56.748 56.100 0.025 0.000 0.980 343 R CB -0.104 30.205 30.300 0.015 0.000 0.879 343 R HN 0.168 nan 8.270 nan 0.000 0.439 344 I N 0.984 121.596 120.570 0.069 0.000 2.361 344 I HA -0.259 3.911 4.170 0.000 0.000 0.251 344 I C 1.995 178.121 176.117 0.015 0.000 1.133 344 I CA 0.825 62.166 61.300 0.068 0.000 1.413 344 I CB -0.181 37.908 38.000 0.149 0.000 1.073 344 I HN 0.130 nan 8.210 nan 0.000 0.424 345 L N 0.627 121.847 121.223 -0.004 0.000 2.131 345 L HA -0.177 4.163 4.340 0.000 0.000 0.210 345 L C 2.497 179.302 176.870 -0.107 0.000 1.092 345 L CA 2.507 57.296 54.840 -0.084 0.000 0.759 345 L CB -0.942 41.059 42.059 -0.097 0.000 0.903 345 L HN 0.462 nan 8.230 nan 0.000 0.435 346 T N -6.907 107.610 114.554 -0.062 0.000 3.028 346 T HA 0.091 4.441 4.350 0.000 0.000 0.250 346 T C 1.522 176.210 174.700 -0.020 0.000 0.979 346 T CA -0.006 62.062 62.100 -0.054 0.000 1.004 346 T CB -0.023 68.818 68.868 -0.045 0.000 1.120 346 T HN 0.214 nan 8.240 nan 0.000 0.482 347 E N 2.094 122.290 120.200 -0.007 0.000 2.015 347 E HA 0.068 4.418 4.350 0.000 0.000 0.191 347 E C -1.489 175.121 176.600 0.017 0.000 0.991 347 E CA 0.372 56.775 56.400 0.004 0.000 0.802 347 E CB -1.517 28.182 29.700 -0.000 0.000 0.759 347 E HN 0.430 nan 8.360 nan 0.000 0.447 348 P HA -0.135 nan 4.420 nan 0.000 0.269 348 P C -0.730 176.611 177.300 0.069 0.000 1.185 348 P CA 0.887 63.989 63.100 0.003 0.000 0.769 348 P CB 0.192 31.905 31.700 0.022 0.000 0.809 349 H N 1.721 120.705 119.070 -0.143 0.000 2.955 349 H HA 0.286 4.842 4.556 0.000 0.000 0.290 349 H C 0.741 176.049 175.328 -0.033 0.000 1.047 349 H CA 0.202 56.180 56.048 -0.116 0.000 1.484 349 H CB -0.031 29.610 29.762 -0.202 0.000 1.501 349 H HN 0.636 nan 8.280 nan 0.000 0.521 350 A N 3.195 126.045 122.820 0.051 0.000 3.044 350 A HA -0.197 4.123 4.320 0.000 0.000 0.278 350 A C 0.941 178.533 177.584 0.013 0.000 1.407 350 A CA 0.380 52.431 52.037 0.023 0.000 0.743 350 A CB -2.031 16.997 19.000 0.046 0.000 1.040 350 A HN 0.741 nan 8.150 nan 0.000 0.491 351 S N -0.523 115.174 115.700 -0.005 0.000 2.626 351 S HA 0.618 5.088 4.470 0.000 0.000 0.257 351 S C 1.457 176.013 174.600 -0.074 0.000 1.288 351 S CA -0.132 58.048 58.200 -0.034 0.000 0.980 351 S CB 0.575 63.748 63.200 -0.045 0.000 0.975 351 S HN 0.796 nan 8.310 nan 0.000 0.577 352 L N 0.853 122.004 121.223 -0.121 0.000 2.017 352 L HA -0.136 4.204 4.340 0.000 0.000 0.208 352 L C 3.224 180.059 176.870 -0.058 0.000 1.073 352 L CA 1.948 56.708 54.840 -0.133 0.000 0.745 352 L CB -1.393 40.556 42.059 -0.182 0.000 0.894 352 L HN 1.062 nan 8.230 nan 0.000 0.432 353 T N -3.137 111.313 114.554 -0.173 0.000 2.746 353 T HA -0.292 4.058 4.350 0.000 0.000 0.267 353 T C 1.648 176.365 174.700 0.028 0.000 1.039 353 T CA 1.519 63.467 62.100 -0.252 0.000 1.142 353 T CB -0.412 68.115 68.868 -0.568 0.000 0.866 353 T HN 0.398 nan 8.240 nan 0.000 0.444 354 E N 0.913 121.109 120.200 -0.008 0.000 2.153 354 E HA -0.210 4.140 4.350 0.000 0.000 0.194 354 E C 2.420 179.034 176.600 0.024 0.000 0.988 354 E CA 0.992 57.408 56.400 0.026 0.000 0.811 354 E CB -0.148 29.549 29.700 -0.007 0.000 0.746 354 E HN 0.694 nan 8.360 nan 0.000 0.466 355 Q N -0.797 118.987 119.800 -0.026 0.000 2.020 355 Q HA -0.151 4.189 4.340 0.000 0.000 0.198 355 Q C 1.909 177.852 176.000 -0.095 0.000 0.974 355 Q CA 1.528 57.272 55.803 -0.100 0.000 0.829 355 Q CB -0.147 28.461 28.738 -0.216 0.000 0.894 355 Q HN 0.423 nan 8.270 nan 0.000 0.433 356 Y N 1.109 121.451 120.300 0.069 0.000 2.145 356 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 356 Y C 2.409 178.379 175.900 0.117 0.000 1.145 356 Y CA 1.281 59.448 58.100 0.111 0.000 1.148 356 Y CB 0.001 38.574 38.460 0.189 0.000 0.981 356 Y HN 0.006 nan 8.280 nan 0.000 0.507 357 K N -0.038 120.554 120.400 0.319 0.000 2.052 357 K HA -0.328 3.992 4.320 0.000 0.000 0.215 357 K C 2.339 179.009 176.600 0.117 0.000 1.053 357 K CA 1.575 57.986 56.287 0.205 0.000 0.934 357 K CB -0.544 32.072 32.500 0.193 0.000 0.717 357 K HN 0.344 nan 8.250 nan 0.000 0.450 358 A N 1.396 124.265 122.820 0.081 0.000 1.883 358 A HA -0.192 4.128 4.320 0.000 0.000 0.217 358 A C 2.104 179.709 177.584 0.035 0.000 1.186 358 A CA 1.365 53.425 52.037 0.038 0.000 0.624 358 A CB -0.598 18.407 19.000 0.008 0.000 0.822 358 A HN 0.154 nan 8.150 nan 0.000 0.444 359 L N -1.044 120.202 121.223 0.038 0.000 1.994 359 L HA -0.178 4.162 4.340 0.000 0.000 0.208 359 L C 2.762 179.673 176.870 0.068 0.000 1.071 359 L CA 1.749 56.614 54.840 0.041 0.000 0.745 359 L CB -1.153 40.925 42.059 0.031 0.000 0.892 359 L HN 0.384 nan 8.230 nan 0.000 0.431 360 M N -0.533 119.130 119.600 0.106 0.000 2.267 360 M HA -0.140 4.340 4.480 0.000 0.000 0.263 360 M C 2.436 178.765 176.300 0.048 0.000 1.063 360 M CA 1.517 56.867 55.300 0.083 0.000 1.090 360 M CB -1.491 31.164 32.600 0.092 0.000 1.392 360 M HN 0.247 nan 8.290 nan 0.000 0.422 361 A N 0.279 123.126 122.820 0.045 0.000 1.940 361 A HA -0.159 4.161 4.320 0.000 0.000 0.219 361 A C 2.294 179.889 177.584 0.018 0.000 1.176 361 A CA 2.300 54.353 52.037 0.027 0.000 0.631 361 A CB -1.115 17.900 19.000 0.026 0.000 0.814 361 A HN 0.529 nan 8.150 nan 0.000 0.446 362 T N 0.006 114.571 114.554 0.019 0.000 2.788 362 T HA -0.091 4.259 4.350 0.000 0.000 0.268 362 T C 1.459 176.162 174.700 0.006 0.000 1.044 362 T CA 1.334 63.440 62.100 0.011 0.000 1.139 362 T CB -0.189 68.686 68.868 0.011 0.000 0.867 362 T HN 0.453 nan 8.240 nan 0.000 0.454 363 E N 0.562 120.767 120.200 0.009 0.000 2.511 363 E HA 0.141 4.491 4.350 0.000 0.000 0.196 363 E C 1.649 178.246 176.600 -0.004 0.000 1.066 363 E CA 0.436 56.836 56.400 -0.001 0.000 0.871 363 E CB -0.318 29.382 29.700 0.000 0.000 0.863 363 E HN 0.654 nan 8.360 nan 0.000 0.520 364 G N 0.595 109.396 108.800 0.001 0.000 2.132 364 G HA2 -0.258 3.702 3.960 0.000 0.000 0.234 364 G HA3 -0.258 3.702 3.960 0.000 0.000 0.234 364 G C 0.264 175.164 174.900 -0.001 0.000 0.989 364 G CA 0.351 45.450 45.100 -0.001 0.000 0.676 364 G HN 0.156 nan 8.290 nan 0.000 0.522 365 V N 1.121 121.038 119.914 0.004 0.000 2.472 365 V HA 0.547 4.667 4.120 0.000 0.000 0.290 365 V C 0.329 176.425 176.094 0.005 0.000 1.037 365 V CA -1.026 61.275 62.300 0.002 0.000 0.908 365 V CB 1.889 33.715 31.823 0.005 0.000 0.985 365 V HN 0.401 nan 8.190 nan 0.000 0.454 366 N N 4.574 123.271 118.700 -0.005 0.000 2.444 366 N HA 0.425 5.165 4.740 0.000 0.000 0.262 366 N C -1.145 174.349 175.510 -0.026 0.000 0.974 366 N CA -0.284 52.763 53.050 -0.006 0.000 0.933 366 N CB 1.641 40.124 38.487 -0.007 0.000 1.137 366 N HN 0.797 nan 8.380 nan 0.000 0.498 367 I N 2.356 122.906 120.570 -0.034 0.000 2.750 367 I HA 0.718 4.888 4.170 0.000 0.000 0.308 367 I C -1.057 174.978 176.117 -0.136 0.000 1.016 367 I CA -0.628 60.606 61.300 -0.111 0.000 1.098 367 I CB 1.751 39.659 38.000 -0.152 0.000 1.279 367 I HN 0.616 nan 8.210 nan 0.000 0.454 368 A N 5.777 128.448 122.820 -0.248 0.000 2.488 368 A HA 0.654 4.974 4.320 0.000 0.000 0.295 368 A C -1.746 175.673 177.584 -0.275 0.000 1.045 368 A CA -0.369 51.574 52.037 -0.157 0.000 0.703 368 A CB 0.791 19.763 19.000 -0.047 0.000 1.271 368 A HN 0.542 nan 8.150 nan 0.000 0.400 369 F N 1.938 121.903 119.950 0.025 0.000 2.404 369 F HA 0.487 5.014 4.527 0.000 0.000 0.354 369 F C 1.451 177.263 175.800 0.019 0.000 1.122 369 F CA -0.040 57.970 58.000 0.018 0.000 1.080 369 F CB 1.957 40.960 39.000 0.005 0.000 1.131 369 F HN 0.635 nan 8.300 nan 0.000 0.471 370 T N -0.984 113.666 114.554 0.159 0.000 2.813 370 T HA 0.097 4.447 4.350 0.000 0.000 0.297 370 T C 1.253 176.023 174.700 0.115 0.000 1.036 370 T CA -0.426 61.739 62.100 0.107 0.000 1.044 370 T CB 1.134 70.046 68.868 0.073 0.000 0.993 370 T HN 0.631 nan 8.240 nan 0.000 0.535 371 T N 1.128 115.729 114.554 0.077 0.000 2.684 371 T HA -0.120 4.230 4.350 0.000 0.000 0.267 371 T C 1.554 176.286 174.700 0.054 0.000 1.036 371 T CA 1.650 63.785 62.100 0.059 0.000 1.148 371 T CB -0.570 68.322 68.868 0.040 0.000 0.863 371 T HN 0.707 nan 8.240 nan 0.000 0.436 372 D N 1.072 121.502 120.400 0.050 0.000 2.265 372 D HA -0.041 4.599 4.640 0.000 0.000 0.208 372 D C 2.187 178.521 176.300 0.056 0.000 0.977 372 D CA 0.949 54.976 54.000 0.045 0.000 0.871 372 D CB -0.140 40.685 40.800 0.040 0.000 0.925 372 D HN 0.428 nan 8.370 nan 0.000 0.485 373 A N 0.740 123.609 122.820 0.080 0.000 1.840 373 A HA -0.108 4.212 4.320 0.000 0.000 0.214 373 A C 2.573 180.202 177.584 0.076 0.000 1.198 373 A CA 0.949 53.046 52.037 0.100 0.000 0.608 373 A CB -0.831 18.270 19.000 0.169 0.000 0.839 373 A HN 0.108 nan 8.150 nan 0.000 0.443 374 V N 0.439 120.395 119.914 0.071 0.000 2.282 374 V HA -0.333 3.787 4.120 0.000 0.000 0.249 374 V C 2.569 178.670 176.094 0.011 0.000 1.057 374 V CA 2.599 64.901 62.300 0.004 0.000 1.032 374 V CB -0.740 31.074 31.823 -0.015 0.000 0.645 374 V HN 0.664 nan 8.190 nan 0.000 0.447 375 K N 0.100 120.515 120.400 0.025 0.000 2.063 375 K HA -0.275 4.045 4.320 0.000 0.000 0.208 375 K C 2.221 178.840 176.600 0.032 0.000 1.048 375 K CA 1.945 58.247 56.287 0.025 0.000 0.928 375 K CB -0.146 32.367 32.500 0.021 0.000 0.713 375 K HN 0.303 nan 8.250 nan 0.000 0.442 376 K N 1.021 121.441 120.400 0.034 0.000 2.057 376 K HA -0.051 4.269 4.320 0.000 0.000 0.206 376 K C 1.760 178.379 176.600 0.031 0.000 1.050 376 K CA 1.367 57.675 56.287 0.036 0.000 0.935 376 K CB -0.190 32.333 32.500 0.037 0.000 0.715 376 K HN 0.178 nan 8.250 nan 0.000 0.439 377 I N 0.398 120.977 120.570 0.014 0.000 2.179 377 I HA -0.287 3.883 4.170 0.000 0.000 0.242 377 I C 2.304 178.421 176.117 -0.001 0.000 1.088 377 I CA 1.355 62.647 61.300 -0.014 0.000 1.357 377 I CB -0.442 37.526 38.000 -0.053 0.000 1.051 377 I HN 0.278 nan 8.210 nan 0.000 0.409 378 A N 0.246 123.084 122.820 0.031 0.000 1.873 378 A HA -0.243 4.077 4.320 0.000 0.000 0.215 378 A C 2.178 179.887 177.584 0.209 0.000 1.186 378 A CA 1.778 53.887 52.037 0.120 0.000 0.616 378 A CB -0.642 18.462 19.000 0.174 0.000 0.823 378 A HN 0.347 nan 8.150 nan 0.000 0.442 379 E N -0.160 120.120 120.200 0.133 0.000 2.147 379 E HA -0.179 4.171 4.350 0.000 0.000 0.199 379 E C 2.085 178.803 176.600 0.197 0.000 1.005 379 E CA 1.576 58.057 56.400 0.135 0.000 0.810 379 E CB -0.310 29.432 29.700 0.070 0.000 0.736 379 E HN 0.591 nan 8.360 nan 0.000 0.460 380 A N 0.349 123.247 122.820 0.131 0.000 1.872 380 A HA 0.006 4.326 4.320 0.000 0.000 0.214 380 A C 2.358 180.008 177.584 0.110 0.000 1.187 380 A CA 1.649 53.747 52.037 0.102 0.000 0.614 380 A CB -0.878 18.149 19.000 0.045 0.000 0.826 380 A HN 0.338 nan 8.150 nan 0.000 0.442 381 A N -0.874 121.993 122.820 0.077 0.000 1.865 381 A HA -0.110 4.210 4.320 0.000 0.000 0.217 381 A C 2.093 179.795 177.584 0.197 0.000 1.191 381 A CA 1.716 53.757 52.037 0.006 0.000 0.623 381 A CB -0.907 17.918 19.000 -0.291 0.000 0.826 381 A HN 0.722 nan 8.150 nan 0.000 0.444 382 F N 0.449 120.580 119.950 0.302 0.000 2.120 382 F HA -0.230 4.298 4.527 0.000 0.000 0.300 382 F C 2.448 178.349 175.800 0.169 0.000 1.095 382 F CA 2.233 60.453 58.000 0.368 0.000 1.249 382 F CB -0.197 38.974 39.000 0.286 0.000 0.995 382 F HN 0.147 nan 8.300 nan 0.000 0.480 383 R N 0.358 121.052 120.500 0.325 0.000 2.094 383 R HA -0.189 4.151 4.340 0.000 0.000 0.239 383 R C 2.480 178.790 176.300 0.018 0.000 1.137 383 R CA 2.248 58.447 56.100 0.166 0.000 0.943 383 R CB -0.994 29.404 30.300 0.164 0.000 0.850 383 R HN 0.449 nan 8.270 nan 0.000 0.433 384 V N 0.275 120.203 119.914 0.024 0.000 2.427 384 V HA -0.171 3.949 4.120 0.000 0.000 0.248 384 V C 1.610 177.677 176.094 -0.045 0.000 1.051 384 V CA 2.198 64.494 62.300 -0.007 0.000 1.048 384 V CB -0.651 31.173 31.823 0.002 0.000 0.666 384 V HN 0.247 nan 8.190 nan 0.000 0.456 385 N N 0.695 119.357 118.700 -0.064 0.000 2.137 385 N HA -0.211 4.529 4.740 0.000 0.000 0.190 385 N C 1.886 177.291 175.510 -0.174 0.000 1.017 385 N CA 2.125 55.118 53.050 -0.094 0.000 0.859 385 N CB -0.337 38.114 38.487 -0.060 0.000 1.002 385 N HN 0.840 nan 8.380 nan 0.000 0.428 386 E N 0.198 120.227 120.200 -0.286 0.000 2.028 386 E HA -0.106 4.244 4.350 0.000 0.000 0.190 386 E C 1.170 177.703 176.600 -0.111 0.000 0.984 386 E CA 0.817 57.064 56.400 -0.255 0.000 0.800 386 E CB 0.160 29.664 29.700 -0.326 0.000 0.758 386 E HN 0.073 nan 8.360 nan 0.000 0.448 387 K N 0.369 120.727 120.400 -0.071 0.000 2.280 387 K HA -0.048 4.272 4.320 0.000 0.000 0.202 387 K C 1.557 178.144 176.600 -0.022 0.000 1.047 387 K CA 1.409 57.679 56.287 -0.028 0.000 0.942 387 K CB -0.043 32.453 32.500 -0.007 0.000 0.739 387 K HN 0.413 nan 8.250 nan 0.000 0.457 388 T N -2.716 111.820 114.554 -0.030 0.000 2.512 388 T HA 0.185 4.535 4.350 0.000 0.000 0.211 388 T C -0.410 174.275 174.700 -0.025 0.000 0.767 388 T CA -0.786 61.303 62.100 -0.019 0.000 1.287 388 T CB 0.819 69.681 68.868 -0.011 0.000 1.656 388 T HN -0.046 nan 8.240 nan 0.000 0.479 389 E N 2.180 122.369 120.200 -0.018 0.000 2.105 389 E HA 0.181 4.531 4.350 0.000 0.000 0.285 389 E C -0.480 176.111 176.600 -0.016 0.000 1.055 389 E CA -0.511 55.879 56.400 -0.016 0.000 0.843 389 E CB 0.230 29.924 29.700 -0.011 0.000 1.067 389 E HN 0.456 nan 8.360 nan 0.000 0.398 390 N N 5.640 124.327 118.700 -0.021 0.000 2.406 390 N HA -0.016 4.724 4.740 0.000 0.000 0.265 390 N C 0.179 175.699 175.510 0.016 0.000 1.203 390 N CA 0.048 53.089 53.050 -0.015 0.000 0.945 390 N CB 0.317 38.783 38.487 -0.035 0.000 1.165 390 N HN 0.640 nan 8.380 nan 0.000 0.485 391 I N 1.174 121.764 120.570 0.034 0.000 3.856 391 I HA 0.418 4.588 4.170 0.000 0.000 0.333 391 I C 1.015 177.183 176.117 0.086 0.000 1.525 391 I CA -0.581 60.746 61.300 0.045 0.000 1.173 391 I CB -0.149 37.868 38.000 0.028 0.000 1.175 391 I HN 0.487 nan 8.210 nan 0.000 0.424 392 G N 2.087 110.967 108.800 0.133 0.000 2.564 392 G HA2 -0.373 3.587 3.960 0.000 0.000 0.273 392 G HA3 -0.373 3.587 3.960 0.000 0.000 0.273 392 G C 0.837 175.930 174.900 0.321 0.000 1.242 392 G CA 0.543 45.776 45.100 0.221 0.000 0.951 392 G HN 0.718 nan 8.290 nan 0.000 0.564 393 A N -1.053 121.967 122.820 0.333 0.000 2.019 393 A HA 0.018 4.338 4.320 0.000 0.000 0.219 393 A C 2.463 180.110 177.584 0.104 0.000 1.164 393 A CA 2.289 54.489 52.037 0.272 0.000 0.644 393 A CB -0.384 18.784 19.000 0.281 0.000 0.805 393 A HN 0.603 nan 8.150 nan 0.000 0.449 394 R N -0.197 120.374 120.500 0.118 0.000 2.113 394 R HA -0.195 4.145 4.340 0.000 0.000 0.244 394 R C 2.134 178.482 176.300 0.081 0.000 1.142 394 R CA 1.817 57.979 56.100 0.104 0.000 0.953 394 R CB -0.768 29.547 30.300 0.026 0.000 0.860 394 R HN 0.534 nan 8.270 nan 0.000 0.438 395 R N 1.106 121.605 120.500 -0.002 0.000 2.174 395 R HA -0.134 4.206 4.340 0.000 0.000 0.253 395 R C 2.205 178.428 176.300 -0.128 0.000 1.165 395 R CA 1.401 57.463 56.100 -0.064 0.000 0.984 395 R CB -0.789 29.458 30.300 -0.087 0.000 0.873 395 R HN 0.301 nan 8.270 nan 0.000 0.456 396 L N -1.131 119.957 121.223 -0.224 0.000 2.083 396 L HA -0.202 4.138 4.340 0.000 0.000 0.209 396 L C 2.356 179.137 176.870 -0.148 0.000 1.083 396 L CA 1.509 56.188 54.840 -0.269 0.000 0.752 396 L CB -0.655 41.184 42.059 -0.366 0.000 0.899 396 L HN 0.408 nan 8.230 nan 0.000 0.433 397 H N -0.865 118.162 119.070 -0.072 0.000 2.387 397 H HA -0.126 4.430 4.556 0.000 0.000 0.299 397 H C 2.275 177.603 175.328 -0.001 0.000 1.090 397 H CA 1.739 57.782 56.048 -0.008 0.000 1.332 397 H CB -0.121 29.639 29.762 -0.004 0.000 1.386 397 H HN 0.335 nan 8.280 nan 0.000 0.516 398 T N 0.883 115.496 114.554 0.099 0.000 2.595 398 T HA -0.123 4.227 4.350 0.000 0.000 0.264 398 T C 2.450 177.153 174.700 0.005 0.000 1.058 398 T CA 1.607 63.732 62.100 0.041 0.000 1.166 398 T CB -0.506 68.370 68.868 0.012 0.000 0.863 398 T HN 0.073 nan 8.240 nan 0.000 0.415 399 V N 1.761 121.655 119.914 -0.034 0.000 2.332 399 V HA -0.189 3.931 4.120 0.000 0.000 0.248 399 V C 2.656 178.710 176.094 -0.067 0.000 1.055 399 V CA 1.409 63.676 62.300 -0.054 0.000 1.038 399 V CB -0.625 31.153 31.823 -0.076 0.000 0.651 399 V HN 0.424 nan 8.190 nan 0.000 0.450 400 M N -0.364 119.196 119.600 -0.067 0.000 2.108 400 M HA -0.177 4.303 4.480 0.000 0.000 0.261 400 M C 2.237 178.482 176.300 -0.092 0.000 1.066 400 M CA 1.778 57.028 55.300 -0.083 0.000 1.107 400 M CB -1.122 31.486 32.600 0.013 0.000 1.356 400 M HN 0.391 nan 8.290 nan 0.000 0.406 401 E N -0.017 120.198 120.200 0.024 0.000 2.208 401 E HA -0.124 4.226 4.350 0.000 0.000 0.193 401 E C 2.011 178.600 176.600 -0.018 0.000 0.988 401 E CA 1.054 57.483 56.400 0.048 0.000 0.828 401 E CB -0.129 29.636 29.700 0.109 0.000 0.763 401 E HN 0.336 nan 8.360 nan 0.000 0.478 402 R N -0.463 120.017 120.500 -0.034 0.000 2.193 402 R HA 0.070 4.410 4.340 0.000 0.000 0.213 402 R C 2.224 178.479 176.300 -0.076 0.000 1.055 402 R CA 0.767 56.843 56.100 -0.040 0.000 0.995 402 R CB -0.038 30.244 30.300 -0.030 0.000 0.893 402 R HN 0.337 nan 8.270 nan 0.000 0.459 403 L N -0.803 120.344 121.223 -0.127 0.000 2.200 403 L HA 0.079 4.419 4.340 0.000 0.000 0.200 403 L C 1.286 178.011 176.870 -0.241 0.000 1.072 403 L CA 0.522 55.243 54.840 -0.198 0.000 0.787 403 L CB 0.039 41.963 42.059 -0.224 0.000 0.957 403 L HN 0.121 nan 8.230 nan 0.000 0.459 404 M N 0.578 120.004 119.600 -0.290 0.000 2.748 404 M HA -0.100 4.380 4.480 0.000 0.000 0.241 404 M C 1.263 177.494 176.300 -0.115 0.000 1.080 404 M CA 0.590 55.704 55.300 -0.310 0.000 1.068 404 M CB -1.619 30.551 32.600 -0.717 0.000 1.536 404 M HN 0.392 nan 8.290 nan 0.000 0.540 405 D N 1.723 122.080 120.400 -0.072 0.000 2.286 405 D HA -0.231 4.409 4.640 0.000 0.000 0.197 405 D C 1.489 177.819 176.300 0.050 0.000 1.015 405 D CA 1.952 55.950 54.000 -0.003 0.000 0.871 405 D CB 0.313 41.104 40.800 -0.015 0.000 1.044 405 D HN 0.184 nan 8.370 nan 0.000 0.459 406 K N 0.490 120.926 120.400 0.061 0.000 2.001 406 K HA -0.078 4.242 4.320 0.000 0.000 0.214 406 K C 2.356 179.044 176.600 0.147 0.000 1.050 406 K CA 1.012 57.367 56.287 0.113 0.000 0.934 406 K CB -0.780 31.793 32.500 0.122 0.000 0.718 406 K HN 0.355 nan 8.250 nan 0.000 0.443 407 I N 0.562 121.203 120.570 0.119 0.000 2.151 407 I HA -0.348 3.822 4.170 0.000 0.000 0.243 407 I C 2.370 178.551 176.117 0.107 0.000 1.080 407 I CA 1.305 62.667 61.300 0.102 0.000 1.339 407 I CB -0.442 37.602 38.000 0.074 0.000 1.039 407 I HN 0.163 nan 8.210 nan 0.000 0.409 408 S N 0.116 115.884 115.700 0.113 0.000 2.392 408 S HA -0.245 4.226 4.470 0.000 0.000 0.232 408 S C 1.836 176.547 174.600 0.185 0.000 1.041 408 S CA 1.707 59.995 58.200 0.147 0.000 1.026 408 S CB -0.324 62.970 63.200 0.157 0.000 0.845 408 S HN 0.433 nan 8.310 nan 0.000 0.465 409 F N 1.686 121.658 119.950 0.038 0.000 2.123 409 F HA 0.094 4.621 4.527 0.000 0.000 0.289 409 F C 2.499 178.315 175.800 0.026 0.000 1.099 409 F CA 1.601 59.619 58.000 0.031 0.000 1.234 409 F CB -0.778 38.237 39.000 0.026 0.000 1.034 409 F HN 0.108 nan 8.300 nan 0.000 0.479 410 S N 0.898 116.628 115.700 0.050 0.000 2.447 410 S HA -0.076 4.394 4.470 0.000 0.000 0.233 410 S C 2.262 176.822 174.600 -0.067 0.000 1.006 410 S CA 0.656 58.821 58.200 -0.058 0.000 0.957 410 S CB -0.847 62.390 63.200 0.062 0.000 0.773 410 S HN 0.509 nan 8.310 nan 0.000 0.507 411 A N 1.761 124.568 122.820 -0.022 0.000 1.958 411 A HA -0.213 4.107 4.320 0.000 0.000 0.221 411 A C 2.306 179.862 177.584 -0.046 0.000 1.178 411 A CA 2.074 54.103 52.037 -0.014 0.000 0.642 411 A CB -1.247 17.765 19.000 0.020 0.000 0.816 411 A HN 0.471 nan 8.150 nan 0.000 0.453 412 S N 0.473 116.119 115.700 -0.090 0.000 2.365 412 S HA -0.174 4.296 4.470 0.000 0.000 0.221 412 S C 0.835 175.386 174.600 -0.082 0.000 1.037 412 S CA 1.502 59.646 58.200 -0.094 0.000 1.060 412 S CB -0.566 62.546 63.200 -0.147 0.000 0.974 412 S HN 0.763 nan 8.310 nan 0.000 0.427 413 D N 0.666 121.005 120.400 -0.102 0.000 2.767 413 D HA 0.186 4.826 4.640 0.000 0.000 0.241 413 D C 0.150 176.419 176.300 -0.051 0.000 1.187 413 D CA -0.015 53.942 54.000 -0.072 0.000 0.999 413 D CB 0.563 41.315 40.800 -0.080 0.000 1.042 413 D HN 0.393 nan 8.370 nan 0.000 0.510 414 M N 0.801 120.377 119.600 -0.039 0.000 3.011 414 M HA -0.019 4.461 4.480 0.000 0.000 0.478 414 M C -0.465 175.821 176.300 -0.022 0.000 1.360 414 M CA -0.397 54.886 55.300 -0.028 0.000 0.835 414 M CB 0.476 33.062 32.600 -0.023 0.000 1.749 414 M HN -0.052 nan 8.290 nan 0.000 0.594 415 N N 1.129 119.815 118.700 -0.024 0.000 2.237 415 N HA -0.027 4.713 4.740 0.000 0.000 0.245 415 N C 1.183 176.683 175.510 -0.016 0.000 1.239 415 N CA 2.790 55.829 53.050 -0.018 0.000 0.842 415 N CB 0.737 39.213 38.487 -0.019 0.000 1.089 415 N HN 0.645 nan 8.380 nan 0.000 0.454 416 G N 2.028 110.820 108.800 -0.013 0.000 2.507 416 G HA2 -0.321 3.639 3.960 0.000 0.000 0.240 416 G HA3 -0.321 3.639 3.960 0.000 0.000 0.240 416 G C 0.264 175.155 174.900 -0.014 0.000 1.119 416 G CA 0.709 45.802 45.100 -0.013 0.000 0.664 416 G HN 0.716 nan 8.290 nan 0.000 0.516 417 Q N 0.782 120.572 119.800 -0.017 0.000 2.651 417 Q HA 0.470 4.810 4.340 0.000 0.000 0.224 417 Q C 0.447 176.435 176.000 -0.021 0.000 1.094 417 Q CA 1.051 56.842 55.803 -0.020 0.000 1.018 417 Q CB 0.429 29.153 28.738 -0.023 0.000 1.292 417 Q HN 0.740 nan 8.270 nan 0.000 0.588 418 T N -2.844 111.694 114.554 -0.026 0.000 3.011 418 T HA 0.491 4.841 4.350 0.000 0.000 0.303 418 T C -0.703 173.973 174.700 -0.040 0.000 0.997 418 T CA -0.887 61.196 62.100 -0.030 0.000 1.007 418 T CB 0.831 69.683 68.868 -0.027 0.000 1.017 418 T HN 0.255 nan 8.240 nan 0.000 0.443 419 V N 4.233 124.120 119.914 -0.045 0.000 2.432 419 V HA 0.460 4.580 4.120 0.000 0.000 0.275 419 V C 0.560 176.615 176.094 -0.065 0.000 1.043 419 V CA -0.870 61.401 62.300 -0.048 0.000 0.925 419 V CB 1.125 32.942 31.823 -0.011 0.000 0.985 419 V HN 0.998 nan 8.190 nan 0.000 0.466 420 N N 5.312 123.980 118.700 -0.053 0.000 2.621 420 N HA 0.334 5.074 4.740 0.000 0.000 0.237 420 N C -0.603 174.914 175.510 0.010 0.000 0.997 420 N CA -0.444 52.578 53.050 -0.046 0.000 0.918 420 N CB 0.815 39.281 38.487 -0.035 0.000 1.122 420 N HN 0.661 nan 8.380 nan 0.000 0.510 421 I N 3.726 124.292 120.570 -0.007 0.000 2.389 421 I HA 0.007 4.177 4.170 0.000 0.000 0.295 421 I C 0.252 176.426 176.117 0.095 0.000 1.117 421 I CA -0.357 61.013 61.300 0.117 0.000 1.317 421 I CB -0.073 37.834 38.000 -0.154 0.000 1.431 421 I HN 0.499 nan 8.210 nan 0.000 0.521 422 D N 5.164 125.650 120.400 0.144 0.000 2.588 422 D HA 0.435 5.075 4.640 0.000 0.000 0.268 422 D C 1.023 177.393 176.300 0.115 0.000 1.176 422 D CA -0.699 53.363 54.000 0.104 0.000 1.080 422 D CB 0.751 41.593 40.800 0.070 0.000 1.186 422 D HN 0.297 nan 8.370 nan 0.000 0.619 423 A N -0.116 122.754 122.820 0.083 0.000 1.908 423 A HA -0.001 4.319 4.320 0.000 0.000 0.218 423 A C 2.154 179.789 177.584 0.084 0.000 1.181 423 A CA 2.854 54.935 52.037 0.073 0.000 0.627 423 A CB -1.481 17.551 19.000 0.053 0.000 0.818 423 A HN 0.686 nan 8.150 nan 0.000 0.445 424 A N -1.672 121.198 122.820 0.084 0.000 1.940 424 A HA -0.168 4.152 4.320 0.000 0.000 0.219 424 A C 2.163 179.836 177.584 0.148 0.000 1.176 424 A CA 1.548 53.635 52.037 0.084 0.000 0.631 424 A CB -0.815 18.216 19.000 0.052 0.000 0.814 424 A HN 0.747 nan 8.150 nan 0.000 0.446 425 Y N 0.170 120.469 120.300 -0.002 0.000 2.089 425 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 425 Y C 2.473 178.372 175.900 -0.000 0.000 1.139 425 Y CA 1.417 59.511 58.100 -0.008 0.000 1.123 425 Y CB -0.089 38.357 38.460 -0.023 0.000 0.980 425 Y HN 0.147 nan 8.280 nan 0.000 0.493 426 V N 0.808 120.772 119.914 0.084 0.000 2.231 426 V HA -0.421 3.699 4.120 0.000 0.000 0.248 426 V C 2.721 178.825 176.094 0.016 0.000 1.054 426 V CA 1.992 64.270 62.300 -0.038 0.000 1.015 426 V CB -1.554 30.264 31.823 -0.008 0.000 0.638 426 V HN 0.604 nan 8.190 nan 0.000 0.444 427 A N -0.202 122.649 122.820 0.052 0.000 1.958 427 A HA -0.353 3.967 4.320 0.000 0.000 0.221 427 A C 2.195 179.811 177.584 0.053 0.000 1.178 427 A CA 2.342 54.408 52.037 0.047 0.000 0.642 427 A CB -0.686 18.344 19.000 0.050 0.000 0.816 427 A HN 0.730 nan 8.150 nan 0.000 0.453 428 D N -0.252 120.201 120.400 0.088 0.000 2.106 428 D HA -0.022 4.618 4.640 0.000 0.000 0.203 428 D C 2.101 178.451 176.300 0.083 0.000 0.977 428 D CA 1.375 55.432 54.000 0.094 0.000 0.844 428 D CB -0.271 40.609 40.800 0.133 0.000 1.002 428 D HN 0.302 nan 8.370 nan 0.000 0.461 429 A N 0.874 123.753 122.820 0.099 0.000 2.076 429 A HA -0.090 4.230 4.320 0.000 0.000 0.220 429 A C 2.528 180.106 177.584 -0.011 0.000 1.160 429 A CA 0.838 52.894 52.037 0.032 0.000 0.653 429 A CB -0.623 18.317 19.000 -0.101 0.000 0.801 429 A HN 0.420 nan 8.150 nan 0.000 0.455 430 L N -1.940 119.276 121.223 -0.010 0.000 2.446 430 L HA 0.184 4.524 4.340 0.000 0.000 0.219 430 L C 1.845 178.717 176.870 0.002 0.000 1.116 430 L CA 0.358 55.190 54.840 -0.013 0.000 0.844 430 L CB -0.883 41.168 42.059 -0.013 0.000 0.970 430 L HN 0.627 nan 8.230 nan 0.000 0.457 431 G N 1.177 109.985 108.800 0.014 0.000 2.574 431 G HA2 -0.304 3.656 3.960 0.000 0.000 0.286 431 G HA3 -0.304 3.656 3.960 0.000 0.000 0.286 431 G C -0.133 174.776 174.900 0.015 0.000 1.212 431 G CA -0.053 45.056 45.100 0.015 0.000 0.979 431 G HN 0.397 nan 8.290 nan 0.000 0.557 432 E N -0.940 119.268 120.200 0.013 0.000 2.234 432 E HA 0.565 4.915 4.350 0.000 0.000 0.266 432 E C -1.041 175.566 176.600 0.012 0.000 0.877 432 E CA -0.759 55.649 56.400 0.014 0.000 0.758 432 E CB 2.719 32.428 29.700 0.014 0.000 1.170 432 E HN 0.433 nan 8.360 nan 0.000 0.415 433 V N 3.251 123.174 119.914 0.015 0.000 2.380 433 V HA 0.105 4.225 4.120 0.000 0.000 0.286 433 V C -0.193 175.911 176.094 0.016 0.000 1.015 433 V CA -1.055 61.253 62.300 0.014 0.000 0.834 433 V CB 1.421 33.251 31.823 0.012 0.000 1.009 433 V HN 0.587 nan 8.190 nan 0.000 0.428 434 V N 3.674 123.596 119.914 0.014 0.000 3.099 434 V HA -0.165 3.955 4.120 0.000 0.000 0.272 434 V C 0.935 177.039 176.094 0.016 0.000 1.559 434 V CA 0.829 63.138 62.300 0.015 0.000 1.518 434 V CB -0.538 31.293 31.823 0.014 0.000 0.834 434 V HN 1.166 nan 8.190 nan 0.000 0.466 435 E N 3.424 123.635 120.200 0.017 0.000 3.312 435 E HA 0.288 4.638 4.350 0.000 0.000 0.215 435 E C -0.044 176.568 176.600 0.020 0.000 1.160 435 E CA -0.945 55.466 56.400 0.018 0.000 1.267 435 E CB 0.075 29.787 29.700 0.020 0.000 1.361 435 E HN 0.726 nan 8.360 nan 0.000 0.433 436 N N 2.305 121.018 118.700 0.022 0.000 1.602 436 N HA -0.246 4.494 4.740 0.000 0.000 0.427 436 N C -0.158 175.374 175.510 0.037 0.000 1.097 436 N CA 1.091 54.160 53.050 0.031 0.000 1.023 436 N CB 0.251 38.758 38.487 0.034 0.000 0.902 436 N HN 0.686 nan 8.380 nan 0.000 0.601 437 E N 0.839 121.065 120.200 0.044 0.000 2.830 437 E HA 0.046 4.396 4.350 0.000 0.000 0.225 437 E C -0.073 176.574 176.600 0.077 0.000 1.109 437 E CA -0.310 56.115 56.400 0.041 0.000 1.392 437 E CB 0.069 29.779 29.700 0.016 0.000 1.349 437 E HN 0.334 nan 8.360 nan 0.000 0.433 438 D N 0.490 120.962 120.400 0.121 0.000 2.271 438 D HA -0.145 4.495 4.640 0.000 0.000 0.207 438 D C 0.935 177.359 176.300 0.206 0.000 0.983 438 D CA 0.700 54.841 54.000 0.235 0.000 0.878 438 D CB 0.169 41.062 40.800 0.155 0.000 0.920 438 D HN 0.395 nan 8.370 nan 0.000 0.479 439 L N 0.623 121.903 121.223 0.095 0.000 2.456 439 L HA -0.204 4.136 4.340 0.000 0.000 0.291 439 L C 1.785 178.653 176.870 -0.004 0.000 1.299 439 L CA 0.033 54.901 54.840 0.047 0.000 0.822 439 L CB -0.139 41.934 42.059 0.023 0.000 1.070 439 L HN 0.034 nan 8.230 nan 0.000 0.576 440 S N -0.728 114.956 115.700 -0.025 0.000 4.137 440 S HA -0.373 4.097 4.470 0.000 0.000 0.550 440 S C 1.534 176.028 174.600 -0.177 0.000 1.887 440 S CA 1.156 59.309 58.200 -0.079 0.000 4.230 440 S CB -0.810 62.336 63.200 -0.089 0.000 0.378 440 S HN 0.736 nan 8.310 nan 0.000 0.490 441 R N 0.565 120.870 120.500 -0.326 0.000 2.586 441 R HA -0.251 4.089 4.340 0.000 0.000 0.190 441 R C 1.649 177.522 176.300 -0.712 0.000 0.775 441 R CA 2.918 58.623 56.100 -0.659 0.000 0.624 441 R CB -1.837 27.770 30.300 -1.156 0.000 0.780 441 R HN 0.693 nan 8.270 nan 0.000 0.363 442 F N -0.902 119.048 119.950 -0.000 0.000 2.704 442 F HA 0.400 4.927 4.527 0.000 0.000 0.304 442 F C 1.138 176.938 175.800 0.000 0.000 1.094 442 F CA -0.508 57.492 58.000 -0.000 0.000 1.275 442 F CB 0.232 39.231 39.000 -0.000 0.000 1.073 442 F HN -0.131 nan 8.300 nan 0.000 0.586 443 I N 1.077 121.711 120.570 0.107 0.000 2.664 443 I HA 0.422 4.592 4.170 0.000 0.000 0.308 443 I C -0.335 175.802 176.117 0.032 0.000 0.984 443 I CA -0.989 60.356 61.300 0.075 0.000 1.213 443 I CB 2.008 40.046 38.000 0.063 0.000 1.379 443 I HN -0.014 nan 8.210 nan 0.000 0.501 444 L N 0.000 121.241 121.223 0.030 0.000 2.949 444 L HA 0.000 4.340 4.340 0.000 0.000 0.249 444 L CA 0.000 54.850 54.840 0.016 0.000 0.813 444 L CB 0.000 42.070 42.059 0.019 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502